# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad1
_database_code_depnum_ccdc_archive 'CCDC 1057189'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H75 Al P Si4'
_chemical_formula_weight         702.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.15150(10)
_cell_length_b                   11.79550(10)
_cell_length_c                   21.0988(2)
_cell_angle_alpha                96.6550(10)
_cell_angle_beta                 94.5070(10)
_cell_angle_gamma                110.3820(10)
_cell_volume                     2333.01(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8934
_cell_measurement_theta_min      4.046
_cell_measurement_theta_max      72.637

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.838
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
The measurement was carried out with copper radiation. The completeness 
in such measurements is generally lower than the completeness in 
measurements with Mo radiation, particularly when the crystal symmetry 
(redundancy within the measurement) is low (triclinic in our case). 
Furthermore, the problem is aggravated when the measurement is carried 
out to angles in 2 theta well above the required minimum of 135 degrees. 
We always carry our measurements to the physical maximum of 150°. When 
tested, our data showed a substancial increase in completeness when 
reduced to the required minimum in 2 theta. Since we are primarily 
interested in maximum crystallographic information and not maximized 
statistics, we used the complete measurement for the structure 
determination.
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13389
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         65.989
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.875
_reflns_number_total             7379
_reflns_number_gt                6747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+0.7862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     424
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38793(4) 0.41455(4) 0.15832(2) 0.02439(13) Uani 1 1 d . . . . .
C1 C 0.44607(19) 0.55393(16) 0.12012(8) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.5632(2) 0.57281(19) 0.08585(9) 0.0347(4) Uani 1 1 d . . . . .
C111 C 0.6473(2) 0.4889(2) 0.08202(11) 0.0447(5) Uani 1 1 d . . . . .
H11A H 0.6830 0.4876 0.0412 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5871 0.4077 0.0864 0.054 Uiso 1 1 calc R U . . .
H11C H 0.7252 0.5183 0.1160 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6064(2) 0.6734(2) 0.05353(11) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.6862 0.6858 0.0300 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5378(2) 0.7559(2) 0.05432(11) 0.0452(5) Uani 1 1 d . . . . .
C131 C 0.5858(3) 0.8643(3) 0.01834(17) 0.0760(9) Uani 1 1 d . . . . .
H13A H 0.6701 0.8665 0.0000 0.091 Uiso 1 1 calc R U . . .
H13B H 0.6053 0.9385 0.0476 0.091 Uiso 1 1 calc R U . . .
H13C H 0.5125 0.8565 -0.0153 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4228(2) 0.73694(18) 0.08837(10) 0.0370(4) Uani 1 1 d . . . . .
H14 H 0.3749 0.7943 0.0894 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37452(19) 0.63749(17) 0.12109(8) 0.0291(4) Uani 1 1 d . . . . .
C151 C 0.2468(2) 0.62404(18) 0.15592(9) 0.0338(4) Uani 1 1 d . . . . .
H15A H 0.2372 0.7022 0.1651 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2586 0.5938 0.1955 0.041 Uiso 1 1 calc R U . . .
H15C H 0.1633 0.5676 0.1294 0.041 Uiso 1 1 calc R U . . .
C2 C 0.35637(18) 0.44437(15) 0.24099(8) 0.0241(4) Uani 1 1 d . . . . .
C21 C 0.43751(18) 0.52728(16) 0.29125(8) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.3975 0.5172 0.3309 0.032 Uiso 1 1 calc R U . . .
C22 C 0.57947(19) 0.63377(17) 0.29861(9) 0.0301(4) Uani 1 1 d . . . . .
C221 C 0.6852(2) 0.6008(2) 0.25980(10) 0.0402(5) Uani 1 1 d . . . . .
H22A H 0.6944 0.5273 0.2714 0.048 Uiso 1 1 calc R U . . .
H22B H 0.7757 0.6663 0.2689 0.048 Uiso 1 1 calc R U . . .
H22C H 0.6520 0.5880 0.2147 0.048 Uiso 1 1 calc R U . . .
C222 C 0.5582(2) 0.74787(18) 0.27889(11) 0.0425(5) Uani 1 1 d . . . . .
H22D H 0.5281 0.7340 0.2335 0.051 Uiso 1 1 calc R U . . .
H22E H 0.6459 0.8165 0.2890 0.051 Uiso 1 1 calc R U . . .
H22F H 0.4874 0.7646 0.3018 0.051 Uiso 1 1 calc R U . . .
C223 C 0.6399(2) 0.6626(2) 0.37005(10) 0.0413(5) Uani 1 1 d . . . . .
H22G H 0.5783 0.6899 0.3948 0.050 Uiso 1 1 calc R U . . .
H22H H 0.7322 0.7256 0.3759 0.050 Uiso 1 1 calc R U . . .
H22I H 0.6471 0.5902 0.3841 0.050 Uiso 1 1 calc R U . . .
C3 C 0.21102(19) 0.34967(16) 0.11893(9) 0.0279(4) Uani 1 1 d . . . . .
C31 C 0.1003(2) 0.30572(17) 0.08454(9) 0.0316(4) Uani 1 1 d . . . . .
C32 C -0.0327(2) 0.25751(19) 0.03956(10) 0.0371(4) Uani 1 1 d . . . . .
C321 C -0.0066(3) 0.3199(3) -0.02015(12) 0.0552(6) Uani 1 1 d . . . . .
H32A H 0.0258 0.4070 -0.0077 0.066 Uiso 1 1 calc R U . . .
H32B H -0.0931 0.2931 -0.0491 0.066 Uiso 1 1 calc R U . . .
H32C H 0.0640 0.2988 -0.0412 0.066 Uiso 1 1 calc R U . . .
C322 C -0.1501(3) 0.2845(4) 0.07128(13) 0.0728(9) Uani 1 1 d . . . . .
H32D H -0.1693 0.2415 0.1075 0.087 Uiso 1 1 calc R U . . .
H32E H -0.2343 0.2580 0.0408 0.087 Uiso 1 1 calc R U . . .
H32F H -0.1210 0.3708 0.0856 0.087 Uiso 1 1 calc R U . . .
C323 C -0.0703(3) 0.1205(2) 0.01859(14) 0.0681(8) Uani 1 1 d . . . . .
H32G H 0.0060 0.1071 -0.0012 0.082 Uiso 1 1 calc R U . . .
H32H H -0.1550 0.0892 -0.0117 0.082 Uiso 1 1 calc R U . . .
H32I H -0.0857 0.0792 0.0555 0.082 Uiso 1 1 calc R U . . .
Al1 Al 0.21446(5) 0.30817(4) 0.27250(2) 0.02426(14) Uani 1 1 d . . . . .
C4 C 0.1159(2) 0.34628(18) 0.34323(9) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.0352 0.2718 0.3395 0.037 Uiso 1 1 calc R U . . .
Si1 Si 0.02921(6) 0.45932(5) 0.32888(3) 0.03757(15) Uani 1 1 d . . . . .
C41 C -0.0597(2) 0.4209(2) 0.24392(10) 0.0474(5) Uani 1 1 d . . . . .
H41A H -0.1351 0.3425 0.2382 0.057 Uiso 1 1 calc R U . . .
H41B H 0.0081 0.4182 0.2151 0.057 Uiso 1 1 calc R U . . .
H41C H -0.0976 0.4822 0.2349 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1527(3) 0.6227(2) 0.34000(13) 0.0535(6) Uani 1 1 d . . . . .
H42A H 0.1011 0.6733 0.3283 0.064 Uiso 1 1 calc R U . . .
H42B H 0.2264 0.6301 0.3132 0.064 Uiso 1 1 calc R U . . .
H42C H 0.1938 0.6485 0.3842 0.064 Uiso 1 1 calc R U . . .
C43 C -0.1090(3) 0.4491(3) 0.38394(12) 0.0597(7) Uani 1 1 d . . . . .
H43A H -0.1820 0.3693 0.3744 0.072 Uiso 1 1 calc R U . . .
H43B H -0.1495 0.5101 0.3778 0.072 Uiso 1 1 calc R U . . .
H43C H -0.0665 0.4626 0.4278 0.072 Uiso 1 1 calc R U . . .
Si2 Si 0.20357(6) 0.35553(5) 0.42620(2) 0.03611(15) Uani 1 1 d . . . . .
C44 C 0.0703(3) 0.2706(2) 0.47656(11) 0.0549(6) Uani 1 1 d . . . . .
H44A H 0.1157 0.2785 0.5194 0.066 Uiso 1 1 calc R U . . .
H44B H 0.0301 0.1857 0.4581 0.066 Uiso 1 1 calc R U . . .
H44C H -0.0034 0.3040 0.4781 0.066 Uiso 1 1 calc R U . . .
C45 C 0.2942(3) 0.5148(2) 0.46915(10) 0.0496(6) Uani 1 1 d . . . . .
H45A H 0.2256 0.5529 0.4751 0.059 Uiso 1 1 calc R U . . .
H45B H 0.3633 0.5605 0.4442 0.059 Uiso 1 1 calc R U . . .
H45C H 0.3403 0.5130 0.5103 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3413(3) 0.2841(3) 0.42260(12) 0.0552(6) Uani 1 1 d . . . . .
H46A H 0.3797 0.2831 0.4655 0.066 Uiso 1 1 calc R U . . .
H46B H 0.4158 0.3308 0.4003 0.066 Uiso 1 1 calc R U . . .
H46C H 0.2992 0.2019 0.4001 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1859(2) 0.14131(16) 0.23264(9) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.1727 0.1479 0.1879 0.037 Uiso 1 1 calc R U . . .
Si3 Si 0.01431(6) 0.01865(5) 0.24029(3) 0.04034(16) Uani 1 1 d . . . . .
C51 C -0.1387(3) 0.0676(3) 0.21916(14) 0.0618(7) Uani 1 1 d . . . . .
H51A H -0.1379 0.1316 0.2519 0.074 Uiso 1 1 calc R U . . .
H51B H -0.2258 -0.0009 0.2162 0.074 Uiso 1 1 calc R U . . .
H51C H -0.1305 0.0972 0.1786 0.074 Uiso 1 1 calc R U . . .
C52 C 0.0037(3) -0.0210(2) 0.32370(11) 0.0504(6) Uani 1 1 d . . . . .
H52A H 0.0733 -0.0562 0.3340 0.060 Uiso 1 1 calc R U . . .
H52B H -0.0891 -0.0789 0.3260 0.060 Uiso 1 1 calc R U . . .
H52C H 0.0212 0.0517 0.3538 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0182(3) -0.1235(2) 0.18195(13) 0.0678(8) Uani 1 1 d . . . . .
H53A H -0.0098 -0.1032 0.1393 0.081 Uiso 1 1 calc R U . . .
H53B H -0.1118 -0.1809 0.1832 0.081 Uiso 1 1 calc R U . . .
H53C H 0.0503 -0.1593 0.1934 0.081 Uiso 1 1 calc R U . . .
Si4 Si 0.34682(6) 0.09669(5) 0.23658(3) 0.03873(16) Uani 1 1 d . . . . .
C54 C 0.5176(2) 0.2250(2) 0.26777(13) 0.0488(5) Uani 1 1 d . . . . .
H54A H 0.5937 0.1944 0.2687 0.059 Uiso 1 1 calc R U . . .
H54B H 0.5126 0.2601 0.3105 0.059 Uiso 1 1 calc R U . . .
H54C H 0.5343 0.2865 0.2402 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3361(3) -0.0242(2) 0.28847(16) 0.0659(7) Uani 1 1 d . . . . .
H55A H 0.2500 -0.0933 0.2746 0.079 Uiso 1 1 calc R U . . .
H55B H 0.3368 0.0083 0.3324 0.079 Uiso 1 1 calc R U . . .
H55C H 0.4158 -0.0494 0.2849 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3658(4) 0.0369(3) 0.15332(14) 0.0722(8) Uani 1 1 d . . . . .
H56A H 0.4499 0.0170 0.1541 0.087 Uiso 1 1 calc R U . . .
H56B H 0.3727 0.0981 0.1262 0.087 Uiso 1 1 calc R U . . .
H56C H 0.2847 -0.0353 0.1368 0.087 Uiso 1 1 calc R U . . .
C01 C 0.7007(10) 0.0635(10) 0.4026(5) 0.195(4) Uani 0.712(7) 1 d D U P A 1
H01A H 0.7676 0.1369 0.3918 0.195 Uiso 0.712(7) 1 calc R U P A 1
H01B H 0.6297 0.0230 0.3663 0.195 Uiso 0.712(7) 1 calc R U P A 1
H01C H 0.7490 0.0102 0.4137 0.195 Uiso 0.712(7) 1 calc R U P A 1
C02 C 0.6314(10) 0.0958(8) 0.4590(6) 0.167(4) Uani 0.712(7) 1 d D U P A 1
H02A H 0.5835 0.1501 0.4491 0.167 Uiso 0.712(7) 1 calc R U P A 1
H02B H 0.7002 0.1341 0.4962 0.167 Uiso 0.712(7) 1 calc R U P A 1
C03 C 0.5195(11) -0.0342(9) 0.4709(4) 0.195(4) Uani 0.712(7) 1 d D U P A 1
H03A H 0.4430 -0.0720 0.4366 0.195 Uiso 0.712(7) 1 calc R U P A 1
H03B H 0.5629 -0.0908 0.4821 0.195 Uiso 0.712(7) 1 calc R U P A 1
C04 C 0.5800(9) 0.027(2) 0.5136(13) 0.205(10) Uiso 0.288(7) 1 d D U P A 2
H04A H 0.6077 0.1132 0.5275 0.205 Uiso 0.288(7) 1 calc R U P A 2
H04B H 0.5945 -0.0103 0.5504 0.205 Uiso 0.288(7) 1 calc R U P A 2
C05 C 0.673(3) 0.005(3) 0.4637(12) 0.218(9) Uiso 0.288(7) 1 d D U P A 2
H05A H 0.7142 0.0773 0.4448 0.218 Uiso 0.288(7) 1 calc R U P A 2
H05B H 0.6175 -0.0604 0.4301 0.218 Uiso 0.288(7) 1 calc R U P A 2
C06 C 0.7920(17) -0.030(3) 0.4975(14) 0.218(9) Uiso 0.288(7) 1 d D U P A 2
H06A H 0.8526 -0.0421 0.4669 0.218 Uiso 0.288(7) 1 calc R U P A 2
H06B H 0.7505 -0.1033 0.5153 0.218 Uiso 0.288(7) 1 calc R U P A 2
H06C H 0.8467 0.0356 0.5314 0.218 Uiso 0.288(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C3 1.7783(18) . ?
P1 C2 1.8146(17) . ?
P1 C1 1.8457(18) . ?
C1 C11 1.405(3) . ?
C1 C15 1.413(3) . ?
C11 C12 1.392(3) . ?
C11 C111 1.515(3) . ?
C111 H11A 0.9599 . ?
C111 H11B 0.9599 . ?
C111 H11C 0.9599 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9600 . ?
C13 C14 1.384(3) . ?
C13 C131 1.516(3) . ?
C131 H13A 0.9599 . ?
C131 H13B 0.9599 . ?
C131 H13C 0.9599 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9600 . ?
C15 C151 1.510(3) . ?
C151 H15A 0.9599 . ?
C151 H15B 0.9599 . ?
C151 H15C 0.9599 . ?
C2 C21 1.349(2) . ?
C2 Al1 1.9709(18) . ?
C21 C22 1.529(2) . ?
C21 H21 0.9600 . ?
C22 C221 1.526(3) . ?
C22 C222 1.533(3) . ?
C22 C223 1.534(3) . ?
C221 H22A 0.9599 . ?
C221 H22B 0.9599 . ?
C221 H22C 0.9599 . ?
C222 H22D 0.9599 . ?
C222 H22E 0.9599 . ?
C222 H22F 0.9599 . ?
C223 H22G 0.9599 . ?
C223 H22H 0.9599 . ?
C223 H22I 0.9599 . ?
C3 C31 1.199(3) . ?
C31 C32 1.478(3) . ?
C32 C322 1.520(3) . ?
C32 C323 1.526(3) . ?
C32 C321 1.527(3) . ?
C321 H32A 0.9599 . ?
C321 H32B 0.9599 . ?
C321 H32C 0.9599 . ?
C322 H32D 0.9599 . ?
C322 H32E 0.9599 . ?
C322 H32F 0.9599 . ?
C323 H32G 0.9599 . ?
C323 H32H 0.9599 . ?
C323 H32I 0.9599 . ?
Al1 C4 1.9554(18) . ?
Al1 C5 1.9610(18) . ?
C4 Si2 1.8741(19) . ?
C4 Si1 1.874(2) . ?
C4 H4 0.9600 . ?
Si1 C43 1.872(2) . ?
Si1 C41 1.872(2) . ?
Si1 C42 1.873(3) . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9599 . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9599 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
Si2 C45 1.862(2) . ?
Si2 C44 1.869(2) . ?
Si2 C46 1.869(2) . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9599 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9599 . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9599 . ?
C5 Si3 1.8695(19) . ?
C5 Si4 1.882(2) . ?
C5 H5 0.9600 . ?
Si3 C53 1.873(3) . ?
Si3 C52 1.874(2) . ?
Si3 C51 1.876(3) . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9599 . ?
C51 H51C 0.9599 . ?
C52 H52A 0.9599 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9599 . ?
C53 H53A 0.9599 . ?
C53 H53B 0.9599 . ?
C53 H53C 0.9599 . ?
Si4 C56 1.866(3) . ?
Si4 C54 1.869(2) . ?
Si4 C55 1.875(3) . ?
C54 H54A 0.9599 . ?
C54 H54B 0.9599 . ?
C54 H54C 0.9599 . ?
C55 H55A 0.9599 . ?
C55 H55B 0.9599 . ?
C55 H55C 0.9599 . ?
C56 H56A 0.9599 . ?
C56 H56B 0.9599 . ?
C56 H56C 0.9599 . ?
C01 C02 1.506(7) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C02 C03 1.620(8) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C03 C03 1.545(9) 2_656 ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C04 C05 1.530(9) . ?
C04 C04 1.556(10) 2_656 ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C05 C06 1.548(9) . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C06 H06A 0.9600 . ?
C06 H06B 0.9600 . ?
C06 H06C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P1 C2 100.63(8) . . ?
C3 P1 C1 97.89(8) . . ?
C2 P1 C1 112.95(8) . . ?
C11 C1 C15 119.31(17) . . ?
C11 C1 P1 117.35(14) . . ?
C15 C1 P1 123.25(14) . . ?
C12 C11 C1 119.35(19) . . ?
C12 C11 C111 117.24(19) . . ?
C1 C11 C111 123.41(18) . . ?
C11 C111 H11A 109.5 . . ?
C11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.43(19) . . ?
C12 C13 C131 121.0(2) . . ?
C14 C13 C131 120.5(2) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C15 122.10(19) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C1 118.92(18) . . ?
C14 C15 C151 117.95(17) . . ?
C1 C15 C151 123.13(16) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C21 C2 P1 131.14(14) . . ?
C21 C2 Al1 109.83(13) . . ?
P1 C2 Al1 115.95(9) . . ?
C2 C21 C22 133.76(17) . . ?
C2 C21 H21 113.1 . . ?
C22 C21 H21 113.1 . . ?
C221 C22 C21 111.70(15) . . ?
C221 C22 C222 110.44(17) . . ?
C21 C22 C222 110.48(15) . . ?
C221 C22 C223 108.40(16) . . ?
C21 C22 C223 107.42(16) . . ?
C222 C22 C223 108.28(16) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C22 C222 H22D 109.5 . . ?
C22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C22 C223 H22G 109.5 . . ?
C22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C31 C3 P1 170.79(17) . . ?
C3 C31 C32 176.4(2) . . ?
C31 C32 C322 109.98(17) . . ?
C31 C32 C323 109.06(18) . . ?
C322 C32 C323 111.8(2) . . ?
C31 C32 C321 108.11(17) . . ?
C322 C32 C321 110.0(2) . . ?
C323 C32 C321 107.8(2) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C322 H32D 109.5 . . ?
C32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C32 C323 H32G 109.5 . . ?
C32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C4 Al1 C5 123.88(8) . . ?
C4 Al1 C2 118.55(8) . . ?
C5 Al1 C2 117.53(8) . . ?
Si2 C4 Si1 118.43(10) . . ?
Si2 C4 Al1 115.76(10) . . ?
Si1 C4 Al1 114.07(10) . . ?
Si2 C4 H4 101.6 . . ?
Si1 C4 H4 101.6 . . ?
Al1 C4 H4 101.6 . . ?
C43 Si1 C41 108.28(11) . . ?
C43 Si1 C42 107.76(13) . . ?
C41 Si1 C42 106.84(12) . . ?
C43 Si1 C4 110.00(11) . . ?
C41 Si1 C4 108.76(9) . . ?
C42 Si1 C4 114.98(10) . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 Si2 C44 107.81(11) . . ?
C45 Si2 C46 106.68(12) . . ?
C44 Si2 C46 107.81(13) . . ?
C45 Si2 C4 113.84(10) . . ?
C44 Si2 C4 110.21(10) . . ?
C46 Si2 C4 110.26(10) . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C5 Si4 116.18(10) . . ?
Si3 C5 Al1 116.96(10) . . ?
Si4 C5 Al1 116.31(10) . . ?
Si3 C5 H5 100.9 . . ?
Si4 C5 H5 100.9 . . ?
Al1 C5 H5 100.9 . . ?
C5 Si3 C53 111.44(11) . . ?
C5 Si3 C52 112.79(10) . . ?
C53 Si3 C52 109.16(12) . . ?
C5 Si3 C51 110.66(10) . . ?
C53 Si3 C51 105.07(14) . . ?
C52 Si3 C51 107.36(13) . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 Si4 C54 106.21(14) . . ?
C56 Si4 C55 108.35(15) . . ?
C54 Si4 C55 105.48(13) . . ?
C56 Si4 C5 108.28(12) . . ?
C54 Si4 C5 114.84(9) . . ?
C55 Si4 C5 113.28(11) . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C01 C02 C03 104.5(6) . . ?
C01 C02 H02A 110.9 . . ?
C03 C02 H02A 110.9 . . ?
C01 C02 H02B 110.9 . . ?
C03 C02 H02B 110.9 . . ?
H02A C02 H02B 108.9 . . ?
C03 C03 C02 88.7(9) 2_656 . ?
C03 C03 H03A 113.9 2_656 . ?
C02 C03 H03A 113.9 . . ?
C03 C03 H03B 113.9 2_656 . ?
C02 C03 H03B 113.9 . . ?
H03A C03 H03B 111.1 . . ?
C05 C04 C04 112(2) . 2_656 ?
C05 C04 H04A 109.2 . . ?
C04 C04 H04A 109.2 2_656 . ?
C05 C04 H04B 109.2 . . ?
C04 C04 H04B 109.2 2_656 . ?
H04A C04 H04B 107.9 . . ?
C04 C05 C06 108.6(9) . . ?
C04 C05 H05A 110.0 . . ?
C06 C05 H05A 110.0 . . ?
C04 C05 H05B 110.0 . . ?
C06 C05 H05B 110.0 . . ?
H05A C05 H05B 108.3 . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
C05 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 P1 C1 C11 -121.79(15) . . . . ?
C2 P1 C1 C11 133.09(14) . . . . ?
C3 P1 C1 C15 54.88(16) . . . . ?
C2 P1 C1 C15 -50.25(17) . . . . ?
C15 C1 C11 C12 0.0(3) . . . . ?
P1 C1 C11 C12 176.79(16) . . . . ?
C15 C1 C11 C111 179.78(18) . . . . ?
P1 C1 C11 C111 -3.4(3) . . . . ?
C1 C11 C12 C13 0.3(3) . . . . ?
C111 C11 C12 C13 -179.5(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C131 -179.5(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C131 C13 C14 C15 179.0(2) . . . . ?
C13 C14 C15 C1 0.7(3) . . . . ?
C13 C14 C15 C151 -179.05(18) . . . . ?
C11 C1 C15 C14 -0.5(3) . . . . ?
P1 C1 C15 C14 -177.07(14) . . . . ?
C11 C1 C15 C151 179.29(17) . . . . ?
P1 C1 C15 C151 2.7(2) . . . . ?
C3 P1 C2 C21 -153.91(17) . . . . ?
C1 P1 C2 C21 -50.54(19) . . . . ?
C3 P1 C2 Al1 48.26(10) . . . . ?
C1 P1 C2 Al1 151.63(9) . . . . ?
P1 C2 C21 C22 5.7(3) . . . . ?
Al1 C2 C21 C22 164.51(16) . . . . ?
C2 C21 C22 C221 -41.1(3) . . . . ?
C2 C21 C22 C222 82.2(2) . . . . ?
C2 C21 C22 C223 -159.9(2) . . . . ?
Si2 C4 Si1 C43 -57.57(15) . . . . ?
Al1 C4 Si1 C43 160.87(12) . . . . ?
Si2 C4 Si1 C41 -176.01(11) . . . . ?
Al1 C4 Si1 C41 42.44(13) . . . . ?
Si2 C4 Si1 C42 64.27(14) . . . . ?
Al1 C4 Si1 C42 -77.28(13) . . . . ?
Si1 C4 Si2 C45 -36.67(15) . . . . ?
Al1 C4 Si2 C45 104.26(13) . . . . ?
Si1 C4 Si2 C44 84.60(15) . . . . ?
Al1 C4 Si2 C44 -134.48(13) . . . . ?
Si1 C4 Si2 C46 -156.50(13) . . . . ?
Al1 C4 Si2 C46 -15.58(15) . . . . ?
Si4 C5 Si3 C53 -52.22(16) . . . . ?
Al1 C5 Si3 C53 164.25(14) . . . . ?
Si4 C5 Si3 C52 70.97(14) . . . . ?
Al1 C5 Si3 C52 -72.56(14) . . . . ?
Si4 C5 Si3 C51 -168.74(13) . . . . ?
Al1 C5 Si3 C51 47.73(15) . . . . ?
Si3 C5 Si4 C56 89.44(15) . . . . ?
Al1 C5 Si4 C56 -126.79(14) . . . . ?
Si3 C5 Si4 C54 -152.08(12) . . . . ?
Al1 C5 Si4 C54 -8.31(15) . . . . ?
Si3 C5 Si4 C55 -30.77(16) . . . . ?
Al1 C5 Si4 C55 113.00(14) . . . . ?
C01 C02 C03 C03 177.8(9) . . . 2_656 ?
C04 C04 C05 C06 -140(3) 2_656 . . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad1
_database_code_depnum_ccdc_archive 'CCDC 1057190'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H77 Al P2 Si4'
_chemical_formula_weight         807.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.66330(10)
_cell_length_b                   21.8256(2)
_cell_length_c                   15.4624(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0940(10)
_cell_angle_gamma                90
_cell_volume                     4948.51(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6294
_cell_measurement_theta_min      3.503
_cell_measurement_theta_max      71.791

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.091
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
The measurement was carried out with copper radiation. The completeness 
in such measurements is generally lower than the completeness in 
measurements with Mo radiation, particularly when the crystal symmetry 
(redundancy within the measurement) is low (triclinic in our case). 
Furthermore, the problem is aggravated when the measurement is carried 
out to angles in 2 theta well above the required minimum of 135 degrees. 
We always carry our measurements to the physical maximum of 150°. When 
tested, our data showed a substancial increase in completeness when 
reduced to the required minimum in 2 theta. Since we are primarily 
interested in maximum crystallographic information and not maximized 
statistics, we used the complete measurement for the structure 
determination.
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28263
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             8118
_reflns_number_gt                7201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+2.0662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8118
_refine_ls_number_parameters     512
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.16622(3) 0.12701(2) 0.90329(3) 0.02329(12) Uani 1 1 d . . . . .
C1 C 0.04934(12) 0.13328(8) 0.86685(13) 0.0257(4) Uani 1 1 d . . . . .
C11 C -0.01923(13) 0.15009(9) 0.92435(14) 0.0320(4) Uani 1 1 d . . . . .
H11 H -0.0056 0.1558 0.9846 0.038 Uiso 1 1 calc R U . . .
C12 C -0.10707(14) 0.15850(10) 0.89410(15) 0.0384(5) Uani 1 1 d . . . . .
H12 H -0.1546 0.1699 0.9336 0.046 Uiso 1 1 calc R U . . .
C13 C -0.12692(14) 0.15064(11) 0.80764(16) 0.0410(5) Uani 1 1 d . . . . .
H13 H -0.1880 0.1568 0.7870 0.049 Uiso 1 1 calc R U . . .
C14 C -0.05867(14) 0.13386(11) 0.75042(15) 0.0394(5) Uani 1 1 d . . . . .
H14 H -0.0725 0.1283 0.6902 0.047 Uiso 1 1 calc R U . . .
C15 C 0.02932(14) 0.12520(9) 0.78006(14) 0.0322(5) Uani 1 1 d . . . . .
H15 H 0.0766 0.1136 0.7405 0.039 Uiso 1 1 calc R U . . .
C5 C 0.16197(14) 0.10509(10) 1.01175(14) 0.0337(5) Uani 1 1 d . . . . .
C51 C 0.16604(14) 0.09550(10) 1.08823(14) 0.0339(5) Uani 1 1 d . . . . .
C52 C 0.17473(15) 0.08392(11) 1.18168(14) 0.0388(5) Uani 1 1 d . . . . .
C521 C 0.09731(19) 0.11684(14) 1.22863(17) 0.0566(7) Uani 1 1 d . . . . .
H52A H 0.1023 0.1602 1.2191 0.068 Uiso 1 1 calc R U . . .
H52B H 0.1012 0.1084 1.2895 0.068 Uiso 1 1 calc R U . . .
H52C H 0.0398 0.1026 1.2068 0.068 Uiso 1 1 calc R U . . .
C522 C 0.26661(18) 0.10803(14) 1.21125(17) 0.0558(7) Uani 1 1 d . . . . .
H52D H 0.3142 0.0877 1.1799 0.067 Uiso 1 1 calc R U . . .
H52E H 0.2740 0.1004 1.2720 0.067 Uiso 1 1 calc R U . . .
H52F H 0.2698 0.1513 1.2006 0.067 Uiso 1 1 calc R U . . .
C523 C 0.1686(2) 0.01484(12) 1.19865(17) 0.0545(7) Uani 1 1 d . . . . .
H52G H 0.1113 -0.0004 1.1776 0.065 Uiso 1 1 calc R U . . .
H52H H 0.1732 0.0073 1.2597 0.065 Uiso 1 1 calc R U . . .
H52I H 0.2175 -0.0056 1.1693 0.065 Uiso 1 1 calc R U . . .
C3 C 0.21450(12) 0.20384(8) 0.90077(12) 0.0246(4) Uani 1 1 d . . . . .
C31 C 0.21600(13) 0.23481(9) 0.97583(14) 0.0313(4) Uani 1 1 d . . . . .
H31 H 0.1939 0.2119 1.0244 0.038 Uiso 1 1 calc R U . . .
C32 C 0.24635(15) 0.29960(10) 0.99790(14) 0.0379(5) Uani 1 1 d D . . . .
C321 C 0.2688(8) 0.3434(3) 0.9193(5) 0.056(3) Uani 0.358(7) 1 d D U P A 1
H32A H 0.2196 0.3422 0.8784 0.067 Uiso 0.358(7) 1 calc R U P A 1
H32B H 0.3240 0.3300 0.8918 0.067 Uiso 0.358(7) 1 calc R U P A 1
H32C H 0.2766 0.3845 0.9400 0.067 Uiso 0.358(7) 1 calc R U P A 1
C322 C 0.1660(7) 0.3279(4) 1.0437(9) 0.086(4) Uani 0.358(7) 1 d D U P A 1
H32D H 0.1830 0.3674 1.0658 0.103 Uiso 0.358(7) 1 calc R U P A 1
H32E H 0.1477 0.3020 1.0906 0.103 Uiso 0.358(7) 1 calc R U P A 1
H32F H 0.1163 0.3325 1.0037 0.103 Uiso 0.358(7) 1 calc R U P A 1
C323 C 0.3280(8) 0.2968(4) 1.0546(9) 0.080(4) Uani 0.358(7) 1 d D U P A 1
H32G H 0.3784 0.2802 1.0228 0.096 Uiso 0.358(7) 1 calc R U P A 1
H32H H 0.3154 0.2712 1.1036 0.096 Uiso 0.358(7) 1 calc R U P A 1
H32I H 0.3431 0.3373 1.0742 0.096 Uiso 0.358(7) 1 calc R U P A 1
C32A C 0.1999(4) 0.34735(16) 0.9441(3) 0.0521(14) Uani 0.642(7) 1 d D U P A 2
H32J H 0.2206 0.3872 0.9614 0.063 Uiso 0.642(7) 1 calc R U P A 2
H32K H 0.1351 0.3446 0.9522 0.063 Uiso 0.642(7) 1 calc R U P A 2
H32L H 0.2142 0.3408 0.8842 0.063 Uiso 0.642(7) 1 calc R U P A 2
C32B C 0.2234(5) 0.3107(2) 1.0947(3) 0.0699(18) Uani 0.642(7) 1 d D U P A 2
H32M H 0.2465 0.3500 1.1122 0.084 Uiso 0.642(7) 1 calc R U P A 2
H32N H 0.2511 0.2793 1.1293 0.084 Uiso 0.642(7) 1 calc R U P A 2
H32O H 0.1585 0.3098 1.1025 0.084 Uiso 0.642(7) 1 calc R U P A 2
C32C C 0.3485(3) 0.3037(2) 0.9885(5) 0.0643(17) Uani 0.642(7) 1 d D U P A 2
H32P H 0.3649 0.2972 0.9292 0.077 Uiso 0.642(7) 1 calc R U P A 2
H32Q H 0.3769 0.2730 1.0240 0.077 Uiso 0.642(7) 1 calc R U P A 2
H32R H 0.3688 0.3435 1.0065 0.077 Uiso 0.642(7) 1 calc R U P A 2
P2 P 0.25345(3) 0.22830(2) 0.79325(3) 0.02598(13) Uani 1 1 d . . . . .
C2 C 0.14700(13) 0.25675(8) 0.74452(13) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.07012(14) 0.27337(9) 0.79183(14) 0.0302(4) Uani 1 1 d . . . . .
H21 H 0.0697 0.2674 0.8533 0.036 Uiso 1 1 calc R U . . .
C22 C -0.00586(14) 0.29836(10) 0.75171(14) 0.0362(5) Uani 1 1 d . . . . .
H22 H -0.0580 0.3095 0.7857 0.043 Uiso 1 1 calc R U . . .
C23 C -0.00738(15) 0.30739(10) 0.66369(15) 0.0407(5) Uani 1 1 d . . . . .
H23 H -0.0607 0.3236 0.6359 0.049 Uiso 1 1 calc R U . . .
C24 C 0.06927(17) 0.29266(12) 0.61587(16) 0.0477(6) Uani 1 1 d . . . . .
H24 H 0.0695 0.2993 0.5545 0.057 Uiso 1 1 calc R U . . .
C25 C 0.14544(16) 0.26835(10) 0.65603(14) 0.0398(5) Uani 1 1 d . . . . .
H25 H 0.1985 0.2593 0.6221 0.048 Uiso 1 1 calc R U . . .
C4 C 0.22950(11) 0.07933(8) 0.83257(11) 0.0219(4) Uani 1 1 d . . . . .
C41 C 0.23452(12) 0.01791(9) 0.83497(12) 0.0260(4) Uani 1 1 d . . . . .
H41 H 0.2744 0.0021 0.7912 0.031 Uiso 1 1 calc R U . . .
C42 C 0.19295(14) -0.03291(9) 0.88964(14) 0.0350(5) Uani 1 1 d D . . . .
C421 C 0.09344(15) -0.02068(10) 0.91366(16) 0.0403(5) Uani 1 1 d D . . . .
H42A H 0.0904 0.0133 0.9529 0.048 Uiso 1 1 calc R U . . .
H42B H 0.0682 -0.0564 0.9408 0.048 Uiso 1 1 calc R U . . .
H42C H 0.0593 -0.0113 0.8623 0.048 Uiso 1 1 calc R U . . .
C422 C 0.25173(16) -0.04148(12) 0.97079(16) 0.0464(6) Uani 1 1 d D . . . .
H42D H 0.3119 -0.0541 0.9543 0.056 Uiso 1 1 calc R U . . .
H42E H 0.2248 -0.0722 1.0071 0.056 Uiso 1 1 calc R U . . .
H42F H 0.2552 -0.0035 1.0018 0.056 Uiso 1 1 calc R U . . .
C423 C 0.1961(2) -0.09244(10) 0.83667(18) 0.0548(7) Uani 1 1 d D . . . .
H42G H 0.1578 -0.0884 0.7866 0.066 Uiso 1 1 calc R U . . .
H42H H 0.1749 -0.1259 0.8716 0.066 Uiso 1 1 calc R U . . .
H42I H 0.2577 -0.1002 0.8187 0.066 Uiso 1 1 calc R U . . .
Al1 Al 0.29743(3) 0.12594(2) 0.73698(3) 0.02099(13) Uani 1 1 d . . . . .
C6 C 0.24705(14) 0.12293(10) 0.61598(13) 0.0331(5) Uani 1 1 d . . . . .
H6 H 0.2034 0.1554 0.6223 0.040 Uiso 1 1 calc R U . . .
Si1 Si 0.16835(4) 0.06546(2) 0.56593(3) 0.02863(14) Uani 1 1 d . . . . .
C61 C 0.21446(17) 0.02341(11) 0.46912(15) 0.0456(6) Uani 1 1 d . . . . .
H61A H 0.2314 0.0524 0.4253 0.055 Uiso 1 1 calc R U . . .
H61B H 0.1685 -0.0036 0.4467 0.055 Uiso 1 1 calc R U . . .
H61C H 0.2670 0.0000 0.4859 0.055 Uiso 1 1 calc R U . . .
C62 C 0.06328(16) 0.10679(12) 0.52784(17) 0.0486(6) Uani 1 1 d . . . . .
H62A H 0.0401 0.1319 0.5738 0.058 Uiso 1 1 calc R U . . .
H62B H 0.0178 0.0774 0.5112 0.058 Uiso 1 1 calc R U . . .
H62C H 0.0783 0.1321 0.4791 0.058 Uiso 1 1 calc R U . . .
C63 C 0.12767(15) 0.00233(10) 0.63883(14) 0.0372(5) Uani 1 1 d . . . . .
H63A H 0.1781 -0.0237 0.6538 0.045 Uiso 1 1 calc R U . . .
H63B H 0.0819 -0.0213 0.6095 0.045 Uiso 1 1 calc R U . . .
H63C H 0.1022 0.0197 0.6904 0.045 Uiso 1 1 calc R U . . .
Si2 Si 0.32362(4) 0.16270(3) 0.53657(3) 0.02994(14) Uani 1 1 d . . . . .
C64 C 0.25678(17) 0.19456(11) 0.44305(14) 0.0434(5) Uani 1 1 d . . . . .
H64A H 0.2974 0.2150 0.4039 0.052 Uiso 1 1 calc R U . . .
H64B H 0.2123 0.2232 0.4641 0.052 Uiso 1 1 calc R U . . .
H64C H 0.2264 0.1618 0.4133 0.052 Uiso 1 1 calc R U . . .
C65 C 0.41586(16) 0.11345(12) 0.49086(16) 0.0464(6) Uani 1 1 d . . . . .
H65A H 0.3893 0.0778 0.4645 0.056 Uiso 1 1 calc R U . . .
H65B H 0.4565 0.1011 0.5364 0.056 Uiso 1 1 calc R U . . .
H65C H 0.4492 0.1362 0.4482 0.056 Uiso 1 1 calc R U . . .
C66 C 0.38537(15) 0.23066(10) 0.58412(15) 0.0374(5) Uani 1 1 d . . . . .
H66A H 0.4111 0.2195 0.6390 0.045 Uiso 1 1 calc R U . . .
H66B H 0.3432 0.2639 0.5918 0.045 Uiso 1 1 calc R U . . .
H66C H 0.4332 0.2432 0.5457 0.045 Uiso 1 1 calc R U . . .
C7 C 0.43262(12) 0.10979(9) 0.74682(12) 0.0259(4) Uani 1 1 d . . . . .
H7 H 0.4570 0.1313 0.6979 0.031 Uiso 1 1 calc R U . . .
Si3 Si 0.47267(4) 0.02934(2) 0.72857(4) 0.03148(14) Uani 1 1 d . . . . .
C71 C 0.40003(16) -0.01700(11) 0.65229(16) 0.0430(5) Uani 1 1 d . . . . .
H71A H 0.4214 -0.0586 0.6513 0.052 Uiso 1 1 calc R U . . .
H71B H 0.4038 0.0001 0.5952 0.052 Uiso 1 1 calc R U . . .
H71C H 0.3378 -0.0162 0.6715 0.052 Uiso 1 1 calc R U . . .
C72 C 0.58816(15) 0.02907(12) 0.67586(17) 0.0475(6) Uani 1 1 d . . . . .
H72A H 0.6309 0.0503 0.7121 0.057 Uiso 1 1 calc R U . . .
H72B H 0.5844 0.0492 0.6208 0.057 Uiso 1 1 calc R U . . .
H72C H 0.6080 -0.0124 0.6677 0.057 Uiso 1 1 calc R U . . .
C73 C 0.48099(16) -0.01593(11) 0.83138(16) 0.0460(6) Uani 1 1 d . . . . .
H73A H 0.5293 0.0003 0.8666 0.055 Uiso 1 1 calc R U . . .
H73B H 0.4935 -0.0580 0.8180 0.055 Uiso 1 1 calc R U . . .
H73C H 0.4244 -0.0132 0.8622 0.055 Uiso 1 1 calc R U . . .
Si4 Si 0.49192(4) 0.14690(3) 0.84009(4) 0.03329(15) Uani 1 1 d . . . . .
C74 C 0.43367(16) 0.12748(12) 0.94430(15) 0.0449(6) Uani 1 1 d . . . . .
H74A H 0.3899 0.1587 0.9579 0.054 Uiso 1 1 calc R U . . .
H74B H 0.4781 0.1250 0.9898 0.054 Uiso 1 1 calc R U . . .
H74C H 0.4032 0.0888 0.9386 0.054 Uiso 1 1 calc R U . . .
C75 C 0.61548(15) 0.12529(13) 0.85387(18) 0.0502(6) Uani 1 1 d . . . . .
H75A H 0.6200 0.0823 0.8662 0.060 Uiso 1 1 calc R U . . .
H75B H 0.6413 0.1482 0.9009 0.060 Uiso 1 1 calc R U . . .
H75C H 0.6481 0.1343 0.8016 0.060 Uiso 1 1 calc R U . . .
C76 C 0.50015(18) 0.23186(11) 0.8241(2) 0.0591(8) Uani 1 1 d . . . . .
H76A H 0.5345 0.2403 0.7727 0.071 Uiso 1 1 calc R U . . .
H76B H 0.5301 0.2500 0.8731 0.071 Uiso 1 1 calc R U . . .
H76C H 0.4400 0.2488 0.8185 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C5 1.745(2) . ?
P1 C4 1.7729(18) . ?
P1 C1 1.8084(19) . ?
P1 C3 1.8206(19) . ?
C1 C15 1.385(3) . ?
C1 C11 1.393(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9600 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9600 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9600 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9600 . ?
C15 H15 0.9600 . ?
C5 C51 1.202(3) . ?
C51 C52 1.472(3) . ?
C52 C522 1.516(3) . ?
C52 C521 1.528(3) . ?
C52 C523 1.533(3) . ?
C521 H52A 0.9599 . ?
C521 H52B 0.9599 . ?
C521 H52C 0.9599 . ?
C522 H52D 0.9599 . ?
C522 H52E 0.9599 . ?
C522 H52F 0.9599 . ?
C523 H52G 0.9599 . ?
C523 H52H 0.9599 . ?
C523 H52I 0.9599 . ?
C3 C31 1.343(3) . ?
C3 P2 1.838(2) . ?
C31 C32 1.521(3) . ?
C31 H31 0.9600 . ?
C32 C323 1.484(7) . ?
C32 C32A 1.497(4) . ?
C32 C322 1.508(8) . ?
C32 C32C 1.508(5) . ?
C32 C32B 1.554(5) . ?
C32 C321 1.581(7) . ?
C321 H32A 0.9599 . ?
C321 H32B 0.9599 . ?
C321 H32C 0.9599 . ?
C322 H32D 0.9599 . ?
C322 H32E 0.9599 . ?
C322 H32F 0.9599 . ?
C323 H32G 0.9599 . ?
C323 H32H 0.9599 . ?
C323 H32I 0.9599 . ?
C32A H32J 0.9599 . ?
C32A H32K 0.9599 . ?
C32A H32L 0.9599 . ?
C32B H32M 0.9599 . ?
C32B H32N 0.9599 . ?
C32B H32O 0.9599 . ?
C32C H32P 0.9599 . ?
C32C H32Q 0.9599 . ?
C32C H32R 0.9599 . ?
P2 C2 1.8401(19) . ?
P2 Al1 2.4831(7) . ?
C2 C25 1.392(3) . ?
C2 C21 1.393(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9600 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9600 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9600 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9600 . ?
C25 H25 0.9600 . ?
C4 C41 1.343(3) . ?
C4 Al1 2.0533(19) . ?
C41 C42 1.523(3) . ?
C41 H41 0.9600 . ?
C42 C421 1.530(3) . ?
C42 C422 1.533(3) . ?
C42 C423 1.537(3) . ?
C421 H42A 0.9599 . ?
C421 H42B 0.9599 . ?
C421 H42C 0.9599 . ?
C422 H42D 0.9599 . ?
C422 H42E 0.9599 . ?
C422 H42F 0.9599 . ?
C423 H42G 0.9599 . ?
C423 H42H 0.9599 . ?
C423 H42I 0.9599 . ?
Al1 C6 2.012(2) . ?
Al1 C7 2.0189(18) . ?
C6 Si1 1.871(2) . ?
C6 Si2 1.878(2) . ?
C6 H6 0.9600 . ?
Si1 C63 1.878(2) . ?
Si1 C62 1.879(2) . ?
Si1 C61 1.883(2) . ?
C61 H61A 0.9599 . ?
C61 H61B 0.9599 . ?
C61 H61C 0.9599 . ?
C62 H62A 0.9599 . ?
C62 H62B 0.9599 . ?
C62 H62C 0.9599 . ?
C63 H63A 0.9599 . ?
C63 H63B 0.9599 . ?
C63 H63C 0.9599 . ?
Si2 C65 1.867(2) . ?
Si2 C64 1.879(2) . ?
Si2 C66 1.886(2) . ?
C64 H64A 0.9599 . ?
C64 H64B 0.9599 . ?
C64 H64C 0.9599 . ?
C65 H65A 0.9599 . ?
C65 H65B 0.9599 . ?
C65 H65C 0.9599 . ?
C66 H66A 0.9599 . ?
C66 H66B 0.9599 . ?
C66 H66C 0.9599 . ?
C7 Si4 1.8676(19) . ?
C7 Si3 1.8731(19) . ?
C7 H7 0.9600 . ?
Si3 C73 1.876(2) . ?
Si3 C72 1.881(2) . ?
Si3 C71 1.883(2) . ?
C71 H71A 0.9599 . ?
C71 H71B 0.9599 . ?
C71 H71C 0.9599 . ?
C72 H72A 0.9599 . ?
C72 H72B 0.9599 . ?
C72 H72C 0.9599 . ?
C73 H73A 0.9599 . ?
C73 H73B 0.9599 . ?
C73 H73C 0.9599 . ?
Si4 C74 1.873(2) . ?
Si4 C76 1.875(3) . ?
Si4 C75 1.884(2) . ?
C74 H74A 0.9599 . ?
C74 H74B 0.9599 . ?
C74 H74C 0.9599 . ?
C75 H75A 0.9599 . ?
C75 H75B 0.9599 . ?
C75 H75C 0.9599 . ?
C76 H76A 0.9599 . ?
C76 H76B 0.9599 . ?
C76 H76C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C4 116.83(9) . . ?
C5 P1 C1 106.55(10) . . ?
C4 P1 C1 110.42(8) . . ?
C5 P1 C3 106.72(9) . . ?
C4 P1 C3 108.87(9) . . ?
C1 P1 C3 106.98(8) . . ?
C15 C1 C11 120.02(18) . . ?
C15 C1 P1 119.45(15) . . ?
C11 C1 P1 120.39(15) . . ?
C12 C11 C1 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C1 C11 H11 120.2 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C1 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C1 C15 H15 120.0 . . ?
C51 C5 P1 172.3(2) . . ?
C5 C51 C52 177.9(2) . . ?
C51 C52 C522 108.17(19) . . ?
C51 C52 C521 108.81(19) . . ?
C522 C52 C521 110.7(2) . . ?
C51 C52 C523 109.39(19) . . ?
C522 C52 C523 110.0(2) . . ?
C521 C52 C523 109.7(2) . . ?
C52 C521 H52A 109.5 . . ?
C52 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C52 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C52 C522 H52D 109.5 . . ?
C52 C522 H52E 109.5 . . ?
H52D C522 H52E 109.5 . . ?
C52 C522 H52F 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C52 C523 H52G 109.5 . . ?
C52 C523 H52H 109.5 . . ?
H52G C523 H52H 109.5 . . ?
C52 C523 H52I 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
C31 C3 P1 116.79(15) . . ?
C31 C3 P2 129.10(15) . . ?
P1 C3 P2 114.10(10) . . ?
C3 C31 C32 131.8(2) . . ?
C3 C31 H31 114.1 . . ?
C32 C31 H31 114.1 . . ?
C323 C32 C322 111.7(7) . . ?
C32A C32 C32C 110.9(3) . . ?
C323 C32 C31 109.3(4) . . ?
C32A C32 C31 112.9(2) . . ?
C322 C32 C31 105.0(4) . . ?
C32C C32 C31 108.9(2) . . ?
C32A C32 C32B 109.1(3) . . ?
C32C C32 C32B 107.5(3) . . ?
C31 C32 C32B 107.3(2) . . ?
C323 C32 C321 108.0(6) . . ?
C322 C32 C321 106.1(6) . . ?
C31 C32 C321 116.8(3) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C322 H32D 109.5 . . ?
C32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C32 C323 H32G 109.5 . . ?
C32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C32 C32A H32J 109.5 . . ?
C32 C32A H32K 109.5 . . ?
H32J C32A H32K 109.5 . . ?
C32 C32A H32L 109.5 . . ?
H32J C32A H32L 109.5 . . ?
H32K C32A H32L 109.5 . . ?
C32 C32B H32M 109.5 . . ?
C32 C32B H32N 109.5 . . ?
H32M C32B H32N 109.5 . . ?
C32 C32B H32O 109.5 . . ?
H32M C32B H32O 109.5 . . ?
H32N C32B H32O 109.5 . . ?
C32 C32C H32P 109.5 . . ?
C32 C32C H32Q 109.5 . . ?
H32P C32C H32Q 109.5 . . ?
C32 C32C H32R 109.5 . . ?
H32P C32C H32R 109.5 . . ?
H32Q C32C H32R 109.5 . . ?
C3 P2 C2 101.76(9) . . ?
C3 P2 Al1 97.86(6) . . ?
C2 P2 Al1 112.38(6) . . ?
C25 C2 C21 117.19(17) . . ?
C25 C2 P2 118.46(15) . . ?
C21 C2 P2 124.02(15) . . ?
C22 C21 C2 121.20(19) . . ?
C22 C21 H21 119.4 . . ?
C2 C21 H21 119.4 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 118.91(19) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C2 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
C2 C25 H25 119.2 . . ?
C41 C4 P1 126.69(14) . . ?
C41 C4 Al1 119.20(14) . . ?
P1 C4 Al1 114.09(9) . . ?
C4 C41 C42 136.10(18) . . ?
C4 C41 H41 111.9 . . ?
C42 C41 H41 111.9 . . ?
C41 C42 C421 112.98(17) . . ?
C41 C42 C422 108.56(17) . . ?
C421 C42 C422 110.97(19) . . ?
C41 C42 C423 107.90(18) . . ?
C421 C42 C423 107.88(19) . . ?
C422 C42 C423 108.40(19) . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C42 C422 H42D 109.5 . . ?
C42 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C42 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C42 C423 H42G 109.5 . . ?
C42 C423 H42H 109.5 . . ?
H42G C423 H42H 109.5 . . ?
C42 C423 H42I 109.5 . . ?
H42G C423 H42I 109.5 . . ?
H42H C423 H42I 109.5 . . ?
C6 Al1 C7 115.06(9) . . ?
C6 Al1 C4 118.39(8) . . ?
C7 Al1 C4 109.67(7) . . ?
C6 Al1 P2 105.07(7) . . ?
C7 Al1 P2 112.72(6) . . ?
C4 Al1 P2 93.84(5) . . ?
Si1 C6 Si2 114.11(11) . . ?
Si1 C6 Al1 129.19(11) . . ?
Si2 C6 Al1 111.96(10) . . ?
Si1 C6 H6 97.2 . . ?
Si2 C6 H6 97.2 . . ?
Al1 C6 H6 97.2 . . ?
C6 Si1 C63 116.10(9) . . ?
C6 Si1 C62 108.22(11) . . ?
C63 Si1 C62 106.21(11) . . ?
C6 Si1 C61 115.70(10) . . ?
C63 Si1 C61 103.56(11) . . ?
C62 Si1 C61 106.27(12) . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 Si2 C6 114.56(11) . . ?
C65 Si2 C64 107.39(11) . . ?
C6 Si2 C64 111.26(10) . . ?
C65 Si2 C66 104.63(11) . . ?
C6 Si2 C66 113.31(10) . . ?
C64 Si2 C66 104.98(11) . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C7 Si3 112.16(10) . . ?
Si4 C7 Al1 116.00(10) . . ?
Si3 C7 Al1 117.41(9) . . ?
Si4 C7 H7 102.9 . . ?
Si3 C7 H7 102.9 . . ?
Al1 C7 H7 102.9 . . ?
C7 Si3 C73 112.71(10) . . ?
C7 Si3 C72 110.55(10) . . ?
C73 Si3 C72 107.96(11) . . ?
C7 Si3 C71 114.88(9) . . ?
C73 Si3 C71 106.50(11) . . ?
C72 Si3 C71 103.64(11) . . ?
Si3 C71 H71A 109.5 . . ?
Si3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7 Si4 C74 110.71(10) . . ?
C7 Si4 C76 110.94(11) . . ?
C74 Si4 C76 111.50(13) . . ?
C7 Si4 C75 115.16(10) . . ?
C74 Si4 C75 106.61(12) . . ?
C76 Si4 C75 101.57(12) . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C1 C15 -153.75(16) . . . . ?
C4 P1 C1 C15 -25.94(19) . . . . ?
C3 P1 C1 C15 92.39(17) . . . . ?
C5 P1 C1 C11 30.50(19) . . . . ?
C4 P1 C1 C11 158.32(15) . . . . ?
C3 P1 C1 C11 -83.36(17) . . . . ?
C15 C1 C11 C12 0.1(3) . . . . ?
P1 C1 C11 C12 175.82(16) . . . . ?
C1 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C1 0.0(3) . . . . ?
C11 C1 C15 C14 0.1(3) . . . . ?
P1 C1 C15 C14 -175.70(16) . . . . ?
C5 P1 C3 C31 -16.10(17) . . . . ?
C4 P1 C3 C31 -143.02(14) . . . . ?
C1 P1 C3 C31 97.65(16) . . . . ?
C5 P1 C3 P2 164.64(10) . . . . ?
C4 P1 C3 P2 37.72(12) . . . . ?
C1 P1 C3 P2 -81.61(11) . . . . ?
P1 C3 C31 C32 -176.89(17) . . . . ?
P2 C3 C31 C32 2.2(3) . . . . ?
C3 C31 C32 C323 -113.6(7) . . . . ?
C3 C31 C32 C32A 54.8(4) . . . . ?
C3 C31 C32 C322 126.5(6) . . . . ?
C3 C31 C32 C32C -68.9(4) . . . . ?
C3 C31 C32 C32B 175.1(3) . . . . ?
C3 C31 C32 C321 9.3(6) . . . . ?
C31 C3 P2 C2 -95.15(18) . . . . ?
P1 C3 P2 C2 84.01(11) . . . . ?
C31 C3 P2 Al1 149.94(17) . . . . ?
P1 C3 P2 Al1 -30.91(9) . . . . ?
C3 P2 C2 C25 -167.54(16) . . . . ?
Al1 P2 C2 C25 -63.84(17) . . . . ?
C3 P2 C2 C21 19.20(18) . . . . ?
Al1 P2 C2 C21 122.90(15) . . . . ?
C25 C2 C21 C22 2.3(3) . . . . ?
P2 C2 C21 C22 175.62(16) . . . . ?
C2 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C2 1.4(4) . . . . ?
C21 C2 C25 C24 -3.0(3) . . . . ?
P2 C2 C25 C24 -176.7(2) . . . . ?
C5 P1 C4 C41 37.5(2) . . . . ?
C1 P1 C4 C41 -84.46(18) . . . . ?
C3 P1 C4 C41 158.37(16) . . . . ?
C5 P1 C4 Al1 -144.28(10) . . . . ?
C1 P1 C4 Al1 93.78(10) . . . . ?
C3 P1 C4 Al1 -23.38(11) . . . . ?
P1 C4 C41 C42 1.6(3) . . . . ?
Al1 C4 C41 C42 -176.52(18) . . . . ?
C4 C41 C42 C421 38.3(3) . . . . ?
C4 C41 C42 C422 -85.3(3) . . . . ?
C4 C41 C42 C423 157.4(2) . . . . ?
Si2 C6 Si1 C63 154.97(11) . . . . ?
Al1 C6 Si1 C63 1.65(19) . . . . ?
Si2 C6 Si1 C62 -85.79(14) . . . . ?
Al1 C6 Si1 C62 120.89(16) . . . . ?
Si2 C6 Si1 C61 33.27(16) . . . . ?
Al1 C6 Si1 C61 -120.05(16) . . . . ?
Si1 C6 Si2 C65 -71.35(15) . . . . ?
Al1 C6 Si2 C65 86.62(14) . . . . ?
Si1 C6 Si2 C64 50.69(15) . . . . ?
Al1 C6 Si2 C64 -151.35(12) . . . . ?
Si1 C6 Si2 C66 168.70(11) . . . . ?
Al1 C6 Si2 C66 -33.34(15) . . . . ?
Si4 C7 Si3 C73 45.27(13) . . . . ?
Al1 C7 Si3 C73 -92.84(13) . . . . ?
Si4 C7 Si3 C72 -75.66(13) . . . . ?
Al1 C7 Si3 C72 146.23(12) . . . . ?
Si4 C7 Si3 C71 167.51(11) . . . . ?
Al1 C7 Si3 C71 29.40(15) . . . . ?
Si3 C7 Si4 C74 -85.21(12) . . . . ?
Al1 C7 Si4 C74 53.53(14) . . . . ?
Si3 C7 Si4 C76 150.45(13) . . . . ?
Al1 C7 Si4 C76 -70.81(15) . . . . ?
Si3 C7 Si4 C75 35.81(15) . . . . ?
Al1 C7 Si4 C75 174.54(12) . . . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad2
_database_code_depnum_ccdc_archive 'CCDC 1057191'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H29 P'
_chemical_formula_weight         312.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1750(3)
_cell_length_b                   11.9208(4)
_cell_length_c                   16.3031(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1977.47(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.052

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15775
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5233
_reflns_number_gt                4801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+0.2880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.09(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5233
_refine_ls_number_parameters     270
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32668(5) 0.05385(4) 0.05539(3) 0.02755(14) Uani 1 1 d . . . . .
C11 C 0.3900(2) -0.0049(2) -0.03592(13) 0.0309(5) Uani 1 1 d . . . . .
C12 C 0.4362(2) -0.0264(2) -0.10103(14) 0.0334(5) Uani 1 1 d . . . . .
C13 C 0.4898(3) -0.0539(2) -0.18291(14) 0.0432(6) Uani 1 1 d D U . . .
C131 C 0.4680(8) -0.1744(5) -0.2065(6) 0.0466(17) Uani 0.485(9) 1 d D U P A 3
H13A H 0.4977 -0.2223 -0.1629 0.056 Uiso 0.485(9) 1 calc R U P A 3
H13B H 0.5164 -0.1909 -0.2556 0.056 Uiso 0.485(9) 1 calc R U P A 3
H13C H 0.3761 -0.1869 -0.2160 0.056 Uiso 0.485(9) 1 calc R U P A 3
C132 C 0.6432(6) -0.0388(6) -0.1742(6) 0.0452(19) Uani 0.485(9) 1 d D U P A 3
H13D H 0.6621 0.0360 -0.1559 0.054 Uiso 0.485(9) 1 calc R U P A 3
H13E H 0.6842 -0.0514 -0.2264 0.054 Uiso 0.485(9) 1 calc R U P A 3
H13F H 0.6764 -0.0918 -0.1350 0.054 Uiso 0.485(9) 1 calc R U P A 3
C133 C 0.4433(19) 0.0291(11) -0.2456(10) 0.060(4) Uani 0.485(9) 1 d D U P A 3
H13G H 0.3527 0.0149 -0.2583 0.072 Uiso 0.485(9) 1 calc R U P A 3
H13H H 0.4952 0.0219 -0.2945 0.072 Uiso 0.485(9) 1 calc R U P A 3
H13I H 0.4522 0.1038 -0.2242 0.072 Uiso 0.485(9) 1 calc R U P A 3
C13A C 0.3944(15) -0.1439(10) -0.2183(7) 0.117(6) Uani 0.515(9) 1 d D U P A 4
H13J H 0.3924 -0.2077 -0.1824 0.140 Uiso 0.515(9) 1 calc R U P A 4
H13K H 0.4244 -0.1668 -0.2716 0.140 Uiso 0.515(9) 1 calc R U P A 4
H13L H 0.3077 -0.1127 -0.2228 0.140 Uiso 0.515(9) 1 calc R U P A 4
C13B C 0.6282(11) -0.0904(16) -0.1814(7) 0.144(7) Uani 0.515(9) 1 d D U P A 4
H13M H 0.6779 -0.0411 -0.1466 0.173 Uiso 0.515(9) 1 calc R U P A 4
H13N H 0.6634 -0.0882 -0.2359 0.173 Uiso 0.515(9) 1 calc R U P A 4
H13O H 0.6333 -0.1655 -0.1605 0.173 Uiso 0.515(9) 1 calc R U P A 4
C13C C 0.4687(19) 0.0470(11) -0.2377(9) 0.057(4) Uani 0.515(9) 1 d D U P A 4
H13P H 0.3774 0.0673 -0.2373 0.068 Uiso 0.515(9) 1 calc R U P A 4
H13Q H 0.4950 0.0289 -0.2927 0.068 Uiso 0.515(9) 1 calc R U P A 4
H13R H 0.5202 0.1087 -0.2180 0.068 Uiso 0.515(9) 1 calc R U P A 4
C21 C 0.3749(2) -0.0451(2) 0.13006(14) 0.0330(5) Uani 1 1 d . . . . .
C22 C 0.4159(2) -0.0982(2) 0.18726(15) 0.0377(5) Uani 1 1 d . . . . .
C23 C 0.4663(3) -0.1677(3) 0.25556(18) 0.0518(7) Uani 1 1 d D U . . .
C231 C 0.3719(11) -0.2514(12) 0.2830(10) 0.117(6) Uani 0.485(9) 1 d D U P A 1
H23A H 0.2885 -0.2161 0.2926 0.140 Uiso 0.485(9) 1 calc R U P A 1
H23B H 0.4026 -0.2852 0.3329 0.140 Uiso 0.485(9) 1 calc R U P A 1
H23C H 0.3623 -0.3081 0.2416 0.140 Uiso 0.485(9) 1 calc R U P A 1
C232 C 0.4912(13) -0.0825(9) 0.3287(5) 0.092(3) Uani 0.485(9) 1 d D U P A 1
H23D H 0.5563 -0.0286 0.3126 0.110 Uiso 0.485(9) 1 calc R U P A 1
H23E H 0.5215 -0.1229 0.3760 0.110 Uiso 0.485(9) 1 calc R U P A 1
H23F H 0.4107 -0.0445 0.3418 0.110 Uiso 0.485(9) 1 calc R U P A 1
C233 C 0.5959(10) -0.2155(11) 0.2335(6) 0.092(4) Uani 0.485(9) 1 d D U P A 1
H23G H 0.5870 -0.2612 0.1853 0.110 Uiso 0.485(9) 1 calc R U P A 1
H23H H 0.6278 -0.2605 0.2780 0.110 Uiso 0.485(9) 1 calc R U P A 1
H23I H 0.6568 -0.1558 0.2228 0.110 Uiso 0.485(9) 1 calc R U P A 1
C23A C 0.3526(11) -0.1931(10) 0.3166(6) 0.082(3) Uani 0.515(9) 1 d D U P A 2
H23J H 0.3850 -0.2392 0.3605 0.099 Uiso 0.515(9) 1 calc R U P A 2
H23K H 0.2833 -0.2318 0.2884 0.099 Uiso 0.515(9) 1 calc R U P A 2
H23L H 0.3195 -0.1240 0.3386 0.099 Uiso 0.515(9) 1 calc R U P A 2
C23B C 0.5001(12) -0.2857(7) 0.2187(5) 0.085(3) Uani 0.515(9) 1 d D U P A 2
H23M H 0.5677 -0.2778 0.1780 0.102 Uiso 0.515(9) 1 calc R U P A 2
H23N H 0.4229 -0.3172 0.1939 0.102 Uiso 0.515(9) 1 calc R U P A 2
H23O H 0.5304 -0.3344 0.2616 0.102 Uiso 0.515(9) 1 calc R U P A 2
C23C C 0.5798(12) -0.1169(9) 0.2960(8) 0.105(5) Uani 0.515(9) 1 d D U P A 2
H23P H 0.6524 -0.1145 0.2585 0.126 Uiso 0.515(9) 1 calc R U P A 2
H23Q H 0.6034 -0.1608 0.3431 0.126 Uiso 0.515(9) 1 calc R U P A 2
H23R H 0.5581 -0.0421 0.3129 0.126 Uiso 0.515(9) 1 calc R U P A 2
C31 C 0.14898(19) 0.02980(16) 0.04580(12) 0.0237(4) Uani 1 1 d . . . . .
C32 C 0.0682(2) 0.12493(16) 0.05639(14) 0.0262(4) Uani 1 1 d . . . . .
C321 C 0.1230(2) 0.24204(18) 0.06637(18) 0.0389(5) Uani 1 1 d . . . . .
H32A H 0.0522 0.2952 0.0663 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1817 0.2582 0.0218 0.047 Uiso 1 1 calc R U . . .
H32C H 0.1699 0.2470 0.1173 0.047 Uiso 1 1 calc R U . . .
C33 C -0.0678(2) 0.11181(17) 0.05776(15) 0.0300(4) Uani 1 1 d . . . . .
H33 H -0.1223 0.1766 0.0656 0.036 Uiso 1 1 calc R U . . .
C34 C -0.1267(2) 0.00735(19) 0.04803(15) 0.0321(4) Uani 1 1 d . . . . .
C341 C -0.2735(2) -0.0060(2) 0.0541(2) 0.0492(6) Uani 1 1 d . . . . .
H34A H -0.3120 0.0037 0.0008 0.059 Uiso 1 1 calc R U . . .
H34B H -0.3082 0.0493 0.0909 0.059 Uiso 1 1 calc R U . . .
H34C H -0.2938 -0.0796 0.0743 0.059 Uiso 1 1 calc R U . . .
C35 C -0.0460(2) -0.08478(18) 0.03322(13) 0.0305(5) Uani 1 1 d . . . . .
H35 H -0.0857 -0.1566 0.0234 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0899(2) -0.07593(17) 0.03221(12) 0.0271(4) Uani 1 1 d . . . . .
C361 C 0.1692(3) -0.18064(18) 0.01571(17) 0.0386(5) Uani 1 1 d . . . . .
H36A H 0.1114 -0.2442 0.0132 0.046 Uiso 1 1 calc R U . . .
H36B H 0.2318 -0.1913 0.0590 0.046 Uiso 1 1 calc R U . . .
H36C H 0.2147 -0.1729 -0.0356 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C21 1.764(2) . ?
P1 C11 1.766(2) . ?
P1 C31 1.837(2) . ?
C11 C12 1.189(3) . ?
C12 C13 1.479(3) . ?
C13 C13B 1.474(9) . ?
C13 C133 1.500(8) . ?
C13 C131 1.503(7) . ?
C13 C13C 1.514(8) . ?
C13 C13A 1.558(9) . ?
C13 C132 1.577(7) . ?
C131 H13A 0.9599 . ?
C131 H13B 0.9599 . ?
C131 H13C 0.9599 . ?
C132 H13D 0.9599 . ?
C132 H13E 0.9599 . ?
C132 H13F 0.9599 . ?
C133 H13G 0.9599 . ?
C133 H13H 0.9599 . ?
C133 H13I 0.9599 . ?
C13A H13J 0.9599 . ?
C13A H13K 0.9599 . ?
C13A H13L 0.9599 . ?
C13B H13M 0.9599 . ?
C13B H13N 0.9599 . ?
C13B H13O 0.9599 . ?
C13C H13P 0.9599 . ?
C13C H13Q 0.9599 . ?
C13C H13R 0.9599 . ?
C21 C22 1.202(3) . ?
C22 C23 1.480(4) . ?
C23 C231 1.456(9) . ?
C23 C23C 1.460(7) . ?
C23 C233 1.480(9) . ?
C23 C23A 1.556(10) . ?
C23 C23B 1.568(9) . ?
C23 C232 1.586(9) . ?
C231 H23A 0.9599 . ?
C231 H23B 0.9599 . ?
C231 H23C 0.9599 . ?
C232 H23D 0.9599 . ?
C232 H23E 0.9599 . ?
C232 H23F 0.9599 . ?
C233 H23G 0.9599 . ?
C233 H23H 0.9599 . ?
C233 H23I 0.9599 . ?
C23A H23J 0.9599 . ?
C23A H23K 0.9599 . ?
C23A H23L 0.9599 . ?
C23B H23M 0.9599 . ?
C23B H23N 0.9599 . ?
C23B H23O 0.9599 . ?
C23C H23P 0.9599 . ?
C23C H23Q 0.9599 . ?
C23C H23R 0.9599 . ?
C31 C32 1.411(3) . ?
C31 C36 1.414(3) . ?
C32 C33 1.393(3) . ?
C32 C321 1.512(3) . ?
C321 H32A 0.9599 . ?
C321 H32B 0.9599 . ?
C321 H32C 0.9599 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9600 . ?
C34 C35 1.392(3) . ?
C34 C341 1.505(3) . ?
C341 H34A 0.9599 . ?
C341 H34B 0.9599 . ?
C341 H34C 0.9599 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9600 . ?
C36 C361 1.510(3) . ?
C361 H36A 0.9599 . ?
C361 H36B 0.9599 . ?
C361 H36C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C11 102.43(11) . . ?
C21 P1 C31 103.20(10) . . ?
C11 P1 C31 103.02(10) . . ?
C12 C11 P1 169.1(2) . . ?
C11 C12 C13 178.4(3) . . ?
C13B C13 C12 113.7(5) . . ?
C12 C13 C133 110.6(7) . . ?
C12 C13 C131 112.8(4) . . ?
C133 C13 C131 114.2(8) . . ?
C13B C13 C13C 112.3(10) . . ?
C12 C13 C13C 107.7(7) . . ?
C13B C13 C13A 113.5(8) . . ?
C12 C13 C13A 104.9(4) . . ?
C13C C13 C13A 103.9(8) . . ?
C12 C13 C132 105.0(4) . . ?
C133 C13 C132 107.3(9) . . ?
C131 C13 C132 106.1(4) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C132 H13D 109.5 . . ?
C13 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C13 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C13 C133 H13G 109.5 . . ?
C13 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C13 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C13 C13A H13J 109.5 . . ?
C13 C13A H13K 109.5 . . ?
H13J C13A H13K 109.5 . . ?
C13 C13A H13L 109.5 . . ?
H13J C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C13 C13B H13M 109.5 . . ?
C13 C13B H13N 109.5 . . ?
H13M C13B H13N 109.5 . . ?
C13 C13B H13O 109.5 . . ?
H13M C13B H13O 109.5 . . ?
H13N C13B H13O 109.5 . . ?
C13 C13C H13P 109.5 . . ?
C13 C13C H13Q 109.5 . . ?
H13P C13C H13Q 109.5 . . ?
C13 C13C H13R 109.5 . . ?
H13P C13C H13R 109.5 . . ?
H13Q C13C H13R 109.5 . . ?
C22 C21 P1 169.7(2) . . ?
C21 C22 C23 177.7(3) . . ?
C231 C23 C22 112.7(5) . . ?
C23C C23 C22 112.4(4) . . ?
C231 C23 C233 113.5(7) . . ?
C22 C23 C233 110.0(4) . . ?
C23C C23 C23A 112.3(8) . . ?
C22 C23 C23A 109.4(4) . . ?
C23C C23 C23B 111.8(7) . . ?
C22 C23 C23B 106.8(4) . . ?
C23A C23 C23B 103.5(6) . . ?
C231 C23 C232 108.2(8) . . ?
C22 C23 C232 105.2(4) . . ?
C233 C23 C232 106.7(6) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C232 H23D 109.5 . . ?
C23 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C23 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C23 C233 H23G 109.5 . . ?
C23 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C23 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C23 C23A H23J 109.5 . . ?
C23 C23A H23K 109.5 . . ?
H23J C23A H23K 109.5 . . ?
C23 C23A H23L 109.5 . . ?
H23J C23A H23L 109.5 . . ?
H23K C23A H23L 109.5 . . ?
C23 C23B H23M 109.5 . . ?
C23 C23B H23N 109.5 . . ?
H23M C23B H23N 109.5 . . ?
C23 C23B H23O 109.5 . . ?
H23M C23B H23O 109.5 . . ?
H23N C23B H23O 109.5 . . ?
C23 C23C H23P 109.5 . . ?
C23 C23C H23Q 109.5 . . ?
H23P C23C H23Q 109.5 . . ?
C23 C23C H23R 109.5 . . ?
H23P C23C H23R 109.5 . . ?
H23Q C23C H23R 109.5 . . ?
C32 C31 C36 119.22(18) . . ?
C32 C31 P1 115.93(14) . . ?
C36 C31 P1 124.81(15) . . ?
C33 C32 C31 119.36(18) . . ?
C33 C32 C321 117.92(19) . . ?
C31 C32 C321 122.73(19) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C34 C33 C32 121.81(19) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.14(19) . . ?
C33 C34 C341 121.0(2) . . ?
C35 C34 C341 120.9(2) . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C36 C35 C34 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 119.33(19) . . ?
C35 C36 C361 118.1(2) . . ?
C31 C36 C361 122.53(19) . . ?
C36 C361 H36A 109.5 . . ?
C36 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C36 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C11 C12 -144.7(11) . . . . ?
C31 P1 C11 C12 108.4(11) . . . . ?
C11 P1 C21 C22 127.8(12) . . . . ?
C31 P1 C21 C22 -125.4(12) . . . . ?
C21 P1 C31 C32 126.01(17) . . . . ?
C11 P1 C31 C32 -127.66(17) . . . . ?
C21 P1 C31 C36 -51.33(19) . . . . ?
C11 P1 C31 C36 55.00(19) . . . . ?
C36 C31 C32 C33 3.5(3) . . . . ?
P1 C31 C32 C33 -173.98(18) . . . . ?
C36 C31 C32 C321 -176.4(2) . . . . ?
P1 C31 C32 C321 6.1(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C321 C32 C33 C34 179.2(2) . . . . ?
C32 C33 C34 C35 -2.7(4) . . . . ?
C32 C33 C34 C341 176.8(2) . . . . ?
C33 C34 C35 C36 3.4(3) . . . . ?
C341 C34 C35 C36 -176.1(2) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C34 C35 C36 C361 179.9(2) . . . . ?
C32 C31 C36 C35 -2.9(3) . . . . ?
P1 C31 C36 C35 174.40(16) . . . . ?
C32 C31 C36 C361 176.6(2) . . . . ?
P1 C31 C36 C361 -6.2(3) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1057192'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H74 Al P Si4'
_chemical_formula_weight         689.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4546(16)
_cell_length_b                   13.0416(11)
_cell_length_c                   20.2605(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.670(2)
_cell_angle_gamma                90
_cell_volume                     4531.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60167
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         27.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10869
_reflns_number_gt                9142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+1.6958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10869
_refine_ls_number_parameters     499
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.30616(2) 0.23816(3) 0.36772(2) 0.02855(9) Uani 1 1 d . . . . .
C1 C 0.20358(9) 0.24811(12) 0.35617(7) 0.0309(3) Uani 1 1 d . . . . .
C11 C 0.15444(10) 0.16579(14) 0.35183(9) 0.0410(4) Uani 1 1 d . . . . .
H11 H 0.1732 0.0971 0.3521 0.049 Uiso 1 1 calc R U . . .
C12 C 0.07849(11) 0.18194(17) 0.34709(12) 0.0536(5) Uani 1 1 d . . . . .
H12 H 0.0451 0.1243 0.3441 0.064 Uiso 1 1 calc R U . . .
C13 C 0.05051(12) 0.27968(18) 0.34659(12) 0.0566(5) Uani 1 1 d . . . . .
H13 H -0.0022 0.2904 0.3432 0.068 Uiso 1 1 calc R U . . .
C14 C 0.09850(12) 0.36178(16) 0.35102(12) 0.0540(5) Uani 1 1 d . . . . .
H14 H 0.0791 0.4303 0.3503 0.065 Uiso 1 1 calc R U . . .
C15 C 0.17470(10) 0.34630(14) 0.35655(9) 0.0419(4) Uani 1 1 d . . . . .
H15 H 0.2081 0.4043 0.3607 0.050 Uiso 1 1 calc R U . . .
C2 C 0.30414(8) 0.27981(11) 0.28068(7) 0.0268(3) Uani 1 1 d . . . . .
C21 C 0.36801(8) 0.28705(13) 0.26413(8) 0.0339(3) Uani 1 1 d . . . . .
H21 H 0.3573 0.3190 0.2188 0.041 Uiso 1 1 calc R U . . .
C22 C 0.45354(9) 0.25668(17) 0.30004(9) 0.0473(4) Uani 1 1 d . . . . .
C221 C 0.46269(17) 0.1544(3) 0.26679(17) 0.1257(17) Uani 1 1 d . . . . .
H22A H 0.5163 0.1333 0.2862 0.151 Uiso 1 1 calc R U . . .
H22B H 0.4467 0.1624 0.2163 0.151 Uiso 1 1 calc R U . . .
H22C H 0.4308 0.1033 0.2770 0.151 Uiso 1 1 calc R U . . .
C222 C 0.50183(13) 0.3381(3) 0.2836(2) 0.1286(18) Uani 1 1 d . . . . .
H22D H 0.4969 0.4012 0.3059 0.154 Uiso 1 1 calc R U . . .
H22E H 0.4840 0.3480 0.2331 0.154 Uiso 1 1 calc R U . . .
H22F H 0.5555 0.3173 0.3011 0.154 Uiso 1 1 calc R U . . .
C223 C 0.48175(10) 0.2412(2) 0.37895(10) 0.0574(6) Uani 1 1 d . . . . .
H22G H 0.5365 0.2262 0.3969 0.069 Uiso 1 1 calc R U . . .
H22H H 0.4541 0.1850 0.3894 0.069 Uiso 1 1 calc R U . . .
H22I H 0.4727 0.3024 0.4011 0.069 Uiso 1 1 calc R U . . .
Al1 Al 0.20880(2) 0.31983(3) 0.20070(2) 0.02498(10) Uani 1 1 d . . . . .
C4 C 0.20766(9) 0.45202(11) 0.15384(8) 0.0303(3) Uani 1 1 d . . . . .
H4 H 0.1533 0.4617 0.1263 0.036 Uiso 1 1 calc R U . . .
Si1 Si 0.25155(3) 0.44282(3) 0.08383(2) 0.03467(11) Uani 1 1 d . . . . .
C41 C 0.35469(11) 0.48801(18) 0.11383(11) 0.0537(5) Uani 1 1 d . . . . .
H41A H 0.3850 0.4544 0.1575 0.064 Uiso 1 1 calc R U . . .
H41B H 0.3564 0.5608 0.1212 0.064 Uiso 1 1 calc R U . . .
H41C H 0.3757 0.4720 0.0782 0.064 Uiso 1 1 calc R U . . .
C42 C 0.19323(12) 0.51979(15) 0.00411(9) 0.0491(4) Uani 1 1 d . . . . .
H42A H 0.2151 0.5124 -0.0319 0.059 Uiso 1 1 calc R U . . .
H42B H 0.1943 0.5907 0.0171 0.059 Uiso 1 1 calc R U . . .
H42C H 0.1403 0.4958 -0.0139 0.059 Uiso 1 1 calc R U . . .
C43 C 0.25047(12) 0.30760(14) 0.05295(9) 0.0458(4) Uani 1 1 d . . . . .
H43A H 0.1978 0.2828 0.0344 0.055 Uiso 1 1 calc R U . . .
H43B H 0.2812 0.2655 0.0921 0.055 Uiso 1 1 calc R U . . .
H43C H 0.2719 0.3051 0.0164 0.055 Uiso 1 1 calc R U . . .
Si2 Si 0.23278(3) 0.56986(3) 0.21037(2) 0.03697(11) Uani 1 1 d . . . . .
C44 C 0.33002(11) 0.55931(14) 0.28368(10) 0.0481(4) Uani 1 1 d . . . . .
H44A H 0.3414 0.6219 0.3105 0.058 Uiso 1 1 calc R U . . .
H44B H 0.3693 0.5472 0.2640 0.058 Uiso 1 1 calc R U . . .
H44C H 0.3294 0.5033 0.3143 0.058 Uiso 1 1 calc R U . . .
C45 C 0.15749(12) 0.59400(16) 0.24976(12) 0.0551(5) Uani 1 1 d . . . . .
H45A H 0.1084 0.6087 0.2125 0.066 Uiso 1 1 calc R U . . .
H45B H 0.1731 0.6514 0.2816 0.066 Uiso 1 1 calc R U . . .
H45C H 0.1523 0.5343 0.2754 0.066 Uiso 1 1 calc R U . . .
C46 C 0.23289(16) 0.68862(15) 0.15827(12) 0.0640(6) Uani 1 1 d . . . . .
H46A H 0.1831 0.6961 0.1204 0.077 Uiso 1 1 calc R U . . .
H46B H 0.2729 0.6833 0.1388 0.077 Uiso 1 1 calc R U . . .
H46C H 0.2428 0.7473 0.1890 0.077 Uiso 1 1 calc R U . . .
C5 C 0.12156(8) 0.22371(12) 0.16561(8) 0.0316(3) Uani 1 1 d . . . . .
H5 H 0.1139 0.2075 0.2088 0.038 Uiso 1 1 calc R U . . .
Si3 Si 0.02416(2) 0.27790(4) 0.11110(2) 0.04027(12) Uani 1 1 d . . . . .
C51 C 0.01730(12) 0.32064(19) 0.02101(10) 0.0565(5) Uani 1 1 d . . . . .
H51A H -0.0340 0.3471 -0.0046 0.068 Uiso 1 1 calc R U . . .
H51B H 0.0271 0.2635 -0.0044 0.068 Uiso 1 1 calc R U . . .
H51C H 0.0552 0.3733 0.0257 0.068 Uiso 1 1 calc R U . . .
C52 C 0.00053(11) 0.39130(17) 0.15573(10) 0.0525(5) Uani 1 1 d . . . . .
H52A H 0.0367 0.4456 0.1587 0.063 Uiso 1 1 calc R U . . .
H52B H 0.0043 0.3725 0.2027 0.063 Uiso 1 1 calc R U . . .
H52C H -0.0515 0.4141 0.1288 0.063 Uiso 1 1 calc R U . . .
C53 C -0.05601(12) 0.1836(2) 0.09994(14) 0.0699(7) Uani 1 1 d . . . . .
H53A H -0.0555 0.1641 0.1458 0.084 Uiso 1 1 calc R U . . .
H53B H -0.0483 0.1240 0.0755 0.084 Uiso 1 1 calc R U . . .
H53C H -0.1053 0.2144 0.0728 0.084 Uiso 1 1 calc R U . . .
Si4 Si 0.14330(3) 0.09305(4) 0.13830(3) 0.04112(12) Uani 1 1 d . . . . .
C54 C 0.24930(11) 0.06073(13) 0.17152(10) 0.0457(4) Uani 1 1 d . . . . .
H54A H 0.2709 0.0668 0.2223 0.055 Uiso 1 1 calc R U . . .
H54B H 0.2757 0.1071 0.1511 0.055 Uiso 1 1 calc R U . . .
H54C H 0.2558 -0.0083 0.1582 0.055 Uiso 1 1 calc R U . . .
C55 C 0.10622(13) 0.07371(18) 0.03995(11) 0.0618(6) Uani 1 1 d . . . . .
H55A H 0.1182 0.0053 0.0297 0.074 Uiso 1 1 calc R U . . .
H55B H 0.1306 0.1222 0.0191 0.074 Uiso 1 1 calc R U . . .
H55C H 0.0508 0.0837 0.0206 0.074 Uiso 1 1 calc R U . . .
C56 C 0.09741(17) -0.00697(18) 0.17626(17) 0.0784(8) Uani 1 1 d . . . . .
H56A H 0.0421 0.0042 0.1596 0.094 Uiso 1 1 calc R U . . .
H56B H 0.1189 -0.0029 0.2272 0.094 Uiso 1 1 calc R U . . .
H56C H 0.1076 -0.0736 0.1615 0.094 Uiso 1 1 calc R U . . .
C3 C 0.31764(9) 0.10422(12) 0.36843(8) 0.0339(3) Uani 1 1 d . . . . .
C31 C 0.33199(10) 0.01444(13) 0.37489(9) 0.0388(3) Uani 1 1 d . . . . .
C32 C 0.34857(14) -0.09662(14) 0.37933(10) 0.0508(5) Uani 1 1 d . . . . .
C321 C 0.3930(2) -0.1269(2) 0.45489(13) 0.0903(10) Uani 1 1 d . . . . .
H32A H 0.4429 -0.0934 0.4717 0.108 Uiso 1 1 calc R U . . .
H32B H 0.4005 -0.1999 0.4577 0.108 Uiso 1 1 calc R U . . .
H32C H 0.3643 -0.1069 0.4837 0.108 Uiso 1 1 calc R U . . .
C322 C 0.39133(17) -0.12266(18) 0.33070(14) 0.0709(7) Uani 1 1 d . . . . .
H32D H 0.3598 -0.1040 0.2829 0.085 Uiso 1 1 calc R U . . .
H32E H 0.4017 -0.1950 0.3329 0.085 Uiso 1 1 calc R U . . .
H32F H 0.4397 -0.0856 0.3454 0.085 Uiso 1 1 calc R U . . .
C323 C 0.26996(18) -0.15526(19) 0.35217(17) 0.0801(8) Uani 1 1 d . . . . .
H32G H 0.2403 -0.1373 0.3807 0.096 Uiso 1 1 calc R U . . .
H32H H 0.2798 -0.2277 0.3555 0.096 Uiso 1 1 calc R U . . .
H32I H 0.2412 -0.1371 0.3036 0.096 Uiso 1 1 calc R U . . .
C01 C 0.2767(11) 0.8521(11) 0.0154(9) 0.084(5) Uani 0.319(3) 1 d D U P A 1
H01A H 0.2637 0.7894 -0.0113 0.084 Uiso 0.319(3) 1 calc R U P A 1
H01B H 0.2297 0.8876 0.0114 0.084 Uiso 0.319(3) 1 calc R U P A 1
H01C H 0.3060 0.8368 0.0644 0.084 Uiso 0.319(3) 1 calc R U P A 1
C02 C 0.3251(7) 0.9191(6) -0.0136(5) 0.063(2) Uani 0.319(3) 1 d D U P A 1
H02A H 0.2967 0.9266 -0.0637 0.063 Uiso 0.319(3) 1 calc R U P A 1
H02B H 0.3719 0.8820 -0.0081 0.063 Uiso 0.319(3) 1 calc R U P A 1
C03 C 0.3492(7) 1.0255(7) 0.0166(7) 0.085(4) Uani 0.319(3) 1 d D U P A 1
H03A H 0.3234 1.0389 0.0491 0.085 Uiso 0.319(3) 1 calc R U P A 1
H03B H 0.3287 1.0734 -0.0218 0.085 Uiso 0.319(3) 1 calc R U P A 1
C04 C 0.4357(7) 1.0509(9) 0.0552(11) 0.147(6) Uani 0.319(3) 1 d D U P A 1
H04A H 0.4514 1.0261 0.1030 0.147 Uiso 0.319(3) 1 calc R U P A 1
H04B H 0.4650 1.0134 0.0326 0.147 Uiso 0.319(3) 1 calc R U P A 1
C05 C 0.4586(9) 1.1631(11) 0.0580(7) 0.073(4) Uani 0.319(3) 1 d D U P A 1
H05A H 0.5108 1.1718 0.0918 0.073 Uiso 0.319(3) 1 calc R U P A 1
H05B H 0.4235 1.2037 0.0722 0.073 Uiso 0.319(3) 1 calc R U P A 1
H05C H 0.4561 1.1847 0.0119 0.073 Uiso 0.319(3) 1 calc R U P A 1
C01A C 0.2838(6) 0.8541(6) 0.0339(5) 0.061(2) Uani 0.451(3) 1 d D U P B 2
H01D H 0.2339 0.8220 0.0227 0.061 Uiso 0.451(3) 1 calc R U P B 2
H01E H 0.2978 0.8895 0.0784 0.061 Uiso 0.451(3) 1 calc R U P B 2
H01F H 0.3223 0.8029 0.0372 0.061 Uiso 0.451(3) 1 calc R U P B 2
C02A C 0.2797(4) 0.9304(5) -0.0244(3) 0.0650(16) Uani 0.451(3) 1 d D U P B 2
H02C H 0.2395 0.9797 -0.0288 0.065 Uiso 0.451(3) 1 calc R U P B 2
H02D H 0.2655 0.8945 -0.0687 0.065 Uiso 0.451(3) 1 calc R U P B 2
C03A C 0.3579(3) 0.9884(5) -0.0101(3) 0.0739(17) Uani 0.451(3) 1 d D U P B 2
H03C H 0.3981 0.9384 -0.0038 0.074 Uiso 0.451(3) 1 calc R U P B 2
H03D H 0.3529 1.0277 -0.0517 0.074 Uiso 0.451(3) 1 calc R U P B 2
C04A C 0.3842(7) 1.0591(8) 0.0528(5) 0.107(3) Uani 0.451(3) 1 d D U P B 2
H04C H 0.3960 1.0177 0.0946 0.107 Uiso 0.451(3) 1 calc R U P B 2
H04D H 0.3406 1.1016 0.0498 0.107 Uiso 0.451(3) 1 calc R U P B 2
C05A C 0.4529(8) 1.1288(10) 0.0641(6) 0.081(3) Uani 0.451(3) 1 d D U P B 2
H05D H 0.4607 1.1718 0.1047 0.081 Uiso 0.451(3) 1 calc R U P B 2
H05E H 0.4431 1.1708 0.0228 0.081 Uiso 0.451(3) 1 calc R U P B 2
H05F H 0.4988 1.0883 0.0721 0.081 Uiso 0.451(3) 1 calc R U P B 2
C01B C 0.2553(7) 0.8819(13) -0.0212(10) 0.094(5) Uani 0.229(3) 1 d D U P C 3
H01G H 0.2487 0.8089 -0.0214 0.094 Uiso 0.229(3) 1 calc R U P C 3
H01H H 0.2485 0.9047 -0.0681 0.094 Uiso 0.229(3) 1 calc R U P C 3
H01I H 0.2172 0.9144 -0.0062 0.094 Uiso 0.229(3) 1 calc R U P C 3
C02B C 0.3359(8) 0.9096(10) 0.0293(10) 0.114(5) Uani 0.229(3) 1 d D U P C 3
H02E H 0.3722 0.8713 0.0152 0.114 Uiso 0.229(3) 1 calc R U P C 3
H02F H 0.3408 0.8848 0.0754 0.114 Uiso 0.229(3) 1 calc R U P C 3
C03B C 0.3632(5) 1.0196(10) 0.0385(6) 0.059(4) Uani 0.229(3) 1 d D U P C 3
H03E H 0.3183 1.0610 0.0137 0.059 Uiso 0.229(3) 1 calc R U P C 3
H03F H 0.3780 1.0354 0.0880 0.059 Uiso 0.229(3) 1 calc R U P C 3
C04B C 0.4281(7) 1.0580(9) 0.0166(5) 0.066(3) Uani 0.229(3) 1 d D U P C 3
H04E H 0.4051 1.0815 -0.0316 0.066 Uiso 0.229(3) 1 calc R U P C 3
H04F H 0.4607 1.0006 0.0168 0.066 Uiso 0.229(3) 1 calc R U P C 3
C05B C 0.4809(15) 1.144(2) 0.0603(17) 0.20(2) Uani 0.229(3) 1 d D U P C 3
H05G H 0.5195 1.1602 0.0407 0.201 Uiso 0.229(3) 1 calc R U P C 3
H05H H 0.5061 1.1215 0.1086 0.201 Uiso 0.229(3) 1 calc R U P C 3
H05I H 0.4500 1.2036 0.0591 0.201 Uiso 0.229(3) 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C3 1.7590(17) . ?
P1 C1 1.8242(15) . ?
P1 C2 1.8324(14) . ?
C1 C11 1.387(2) . ?
C1 C15 1.388(2) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9600 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9600 . ?
C13 C14 1.371(3) . ?
C13 H13 0.9600 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9600 . ?
C15 H15 0.9600 . ?
C2 C21 1.342(2) . ?
C2 Al1 1.9720(14) . ?
C21 C22 1.526(2) . ?
C21 H21 0.9600 . ?
C22 C223 1.501(3) . ?
C22 C222 1.501(3) . ?
C22 C221 1.532(4) . ?
C221 H22A 0.9599 . ?
C221 H22B 0.9599 . ?
C221 H22C 0.9599 . ?
C222 H22D 0.9599 . ?
C222 H22E 0.9599 . ?
C222 H22F 0.9599 . ?
C223 H22G 0.9599 . ?
C223 H22H 0.9599 . ?
C223 H22I 0.9599 . ?
Al1 C5 1.9555(14) . ?
Al1 C4 1.9644(15) . ?
C4 Si2 1.8698(15) . ?
C4 Si1 1.8790(16) . ?
C4 H4 0.9600 . ?
Si1 C41 1.8671(19) . ?
Si1 C42 1.8685(17) . ?
Si1 C43 1.8688(19) . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9599 . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9599 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
Si2 C44 1.8647(19) . ?
Si2 C45 1.867(2) . ?
Si2 C46 1.875(2) . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9599 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9599 . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9599 . ?
C5 Si3 1.8665(16) . ?
C5 Si4 1.8801(16) . ?
C5 H5 0.9600 . ?
Si3 C52 1.867(2) . ?
Si3 C51 1.867(2) . ?
Si3 C53 1.872(2) . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9599 . ?
C51 H51C 0.9599 . ?
C52 H52A 0.9599 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9599 . ?
C53 H53A 0.9599 . ?
C53 H53B 0.9599 . ?
C53 H53C 0.9599 . ?
Si4 C54 1.867(2) . ?
Si4 C56 1.868(2) . ?
Si4 C55 1.870(2) . ?
C54 H54A 0.9599 . ?
C54 H54B 0.9599 . ?
C54 H54C 0.9599 . ?
C55 H55A 0.9599 . ?
C55 H55B 0.9599 . ?
C55 H55C 0.9599 . ?
C56 H56A 0.9599 . ?
C56 H56B 0.9599 . ?
C56 H56C 0.9599 . ?
C3 C31 1.197(2) . ?
C31 C32 1.476(2) . ?
C32 C321 1.498(3) . ?
C32 C322 1.511(3) . ?
C32 C323 1.550(4) . ?
C321 H32A 0.9599 . ?
C321 H32B 0.9599 . ?
C321 H32C 0.9599 . ?
C322 H32D 0.9599 . ?
C322 H32E 0.9599 . ?
C322 H32F 0.9599 . ?
C323 H32G 0.9599 . ?
C323 H32H 0.9599 . ?
C323 H32I 0.9599 . ?
C01 C02 1.515(7) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C02 C03 1.516(7) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C03 C04 1.532(8) . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C04 C05 1.519(8) . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C01A C02A 1.524(7) . ?
C01A H01D 0.9600 . ?
C01A H01E 0.9600 . ?
C01A H01F 0.9600 . ?
C02A C03A 1.559(6) . ?
C02A H02C 0.9600 . ?
C02A H02D 0.9600 . ?
C03A C04A 1.501(7) . ?
C03A H03C 0.9600 . ?
C03A H03D 0.9600 . ?
C04A C05A 1.508(7) . ?
C04A H04C 0.9600 . ?
C04A H04D 0.9600 . ?
C05A H05D 0.9600 . ?
C05A H05E 0.9600 . ?
C05A H05F 0.9600 . ?
C01B C02B 1.506(8) . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C02B C03B 1.509(8) . ?
C02B H02E 0.9600 . ?
C02B H02F 0.9600 . ?
C03B C04B 1.509(8) . ?
C03B H03E 0.9600 . ?
C03B H03F 0.9600 . ?
C04B C05B 1.532(8) . ?
C04B H04E 0.9600 . ?
C04B H04F 0.9600 . ?
C05B H05G 0.9600 . ?
C05B H05H 0.9600 . ?
C05B H05I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P1 C1 100.83(7) . . ?
C3 P1 C2 105.17(7) . . ?
C1 P1 C2 101.78(6) . . ?
C11 C1 C15 118.10(15) . . ?
C11 C1 P1 125.19(12) . . ?
C15 C1 P1 116.57(12) . . ?
C12 C11 C1 120.52(17) . . ?
C12 C11 H11 119.7 . . ?
C1 C11 H11 119.7 . . ?
C13 C12 C11 120.63(19) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.47(18) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.26(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C1 121.00(18) . . ?
C14 C15 H15 119.5 . . ?
C1 C15 H15 119.5 . . ?
C21 C2 P1 123.61(11) . . ?
C21 C2 Al1 112.04(10) . . ?
P1 C2 Al1 124.34(8) . . ?
C2 C21 C22 135.35(14) . . ?
C2 C21 H21 112.3 . . ?
C22 C21 H21 112.3 . . ?
C223 C22 C222 109.3(2) . . ?
C223 C22 C21 115.70(15) . . ?
C222 C22 C21 107.75(16) . . ?
C223 C22 C221 107.4(2) . . ?
C222 C22 C221 110.4(3) . . ?
C21 C22 C221 106.20(17) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C22 C222 H22D 109.5 . . ?
C22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C22 C223 H22G 109.5 . . ?
C22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C5 Al1 C4 121.77(6) . . ?
C5 Al1 C2 119.61(6) . . ?
C4 Al1 C2 118.46(6) . . ?
Si2 C4 Si1 115.87(8) . . ?
Si2 C4 Al1 117.99(8) . . ?
Si1 C4 Al1 112.21(8) . . ?
Si2 C4 H4 102.6 . . ?
Si1 C4 H4 102.6 . . ?
Al1 C4 H4 102.6 . . ?
C41 Si1 C42 107.72(9) . . ?
C41 Si1 C43 106.88(10) . . ?
C42 Si1 C43 106.62(9) . . ?
C41 Si1 C4 113.95(8) . . ?
C42 Si1 C4 110.31(8) . . ?
C43 Si1 C4 111.03(8) . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 Si2 C45 108.74(10) . . ?
C44 Si2 C4 112.03(8) . . ?
C45 Si2 C4 110.19(8) . . ?
C44 Si2 C46 107.97(10) . . ?
C45 Si2 C46 104.90(11) . . ?
C4 Si2 C46 112.69(9) . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C5 Si4 115.63(8) . . ?
Si3 C5 Al1 117.14(8) . . ?
Si4 C5 Al1 116.84(8) . . ?
Si3 C5 H5 100.9 . . ?
Si4 C5 H5 100.9 . . ?
Al1 C5 H5 100.9 . . ?
C5 Si3 C52 111.06(8) . . ?
C5 Si3 C51 113.22(8) . . ?
C52 Si3 C51 107.05(10) . . ?
C5 Si3 C53 111.60(10) . . ?
C52 Si3 C53 105.27(11) . . ?
C51 Si3 C53 108.22(11) . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 Si4 C56 105.54(12) . . ?
C54 Si4 C55 106.03(10) . . ?
C56 Si4 C55 107.54(12) . . ?
C54 Si4 C5 114.06(7) . . ?
C56 Si4 C5 109.47(10) . . ?
C55 Si4 C5 113.70(9) . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C31 C3 P1 173.44(16) . . ?
C3 C31 C32 177.40(17) . . ?
C31 C32 C321 110.11(17) . . ?
C31 C32 C322 109.10(16) . . ?
C321 C32 C322 112.7(2) . . ?
C31 C32 C323 108.46(18) . . ?
C321 C32 C323 108.7(2) . . ?
C322 C32 C323 107.7(2) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C322 H32D 109.5 . . ?
C32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C32 C323 H32G 109.5 . . ?
C32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C01 C02 C03 119.9(8) . . ?
C01 C02 H02A 107.3 . . ?
C03 C02 H02A 107.3 . . ?
C01 C02 H02B 107.3 . . ?
C03 C02 H02B 107.3 . . ?
H02A C02 H02B 106.9 . . ?
C02 C03 C04 119.9(8) . . ?
C02 C03 H03A 107.3 . . ?
C04 C03 H03A 107.3 . . ?
C02 C03 H03B 107.3 . . ?
C04 C03 H03B 107.3 . . ?
H03A C03 H03B 106.9 . . ?
C05 C04 C03 116.8(9) . . ?
C05 C04 H04A 108.1 . . ?
C03 C04 H04A 108.1 . . ?
C05 C04 H04B 108.1 . . ?
C03 C04 H04B 108.1 . . ?
H04A C04 H04B 107.3 . . ?
C04 C05 H05A 109.5 . . ?
C04 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C04 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C02A C01A H01D 109.5 . . ?
C02A C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
C02A C01A H01F 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C01A C02A C03A 113.3(5) . . ?
C01A C02A H02C 108.9 . . ?
C03A C02A H02C 108.9 . . ?
C01A C02A H02D 108.9 . . ?
C03A C02A H02D 108.9 . . ?
H02C C02A H02D 107.7 . . ?
C04A C03A C02A 116.2(5) . . ?
C04A C03A H03C 108.2 . . ?
C02A C03A H03C 108.2 . . ?
C04A C03A H03D 108.2 . . ?
C02A C03A H03D 108.2 . . ?
H03C C03A H03D 107.4 . . ?
C03A C04A C05A 119.3(7) . . ?
C03A C04A H04C 107.5 . . ?
C05A C04A H04C 107.5 . . ?
C03A C04A H04D 107.5 . . ?
C05A C04A H04D 107.5 . . ?
H04C C04A H04D 107.0 . . ?
C04A C05A H05D 109.5 . . ?
C04A C05A H05E 109.5 . . ?
H05D C05A H05E 109.5 . . ?
C04A C05A H05F 109.5 . . ?
H05D C05A H05F 109.5 . . ?
H05E C05A H05F 109.5 . . ?
C02B C01B H01G 109.5 . . ?
C02B C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C02B C01B H01I 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C01B C02B C03B 120.8(9) . . ?
C01B C02B H02E 107.1 . . ?
C03B C02B H02E 107.1 . . ?
C01B C02B H02F 107.1 . . ?
C03B C02B H02F 107.1 . . ?
H02E C02B H02F 106.8 . . ?
C04B C03B C02B 123.0(9) . . ?
C04B C03B H03E 106.6 . . ?
C02B C03B H03E 106.6 . . ?
C04B C03B H03F 106.6 . . ?
C02B C03B H03F 106.6 . . ?
H03E C03B H03F 106.5 . . ?
C03B C04B C05B 118.5(9) . . ?
C03B C04B H04E 107.7 . . ?
C05B C04B H04E 107.7 . . ?
C03B C04B H04F 107.7 . . ?
C05B C04B H04F 107.7 . . ?
H04E C04B H04F 107.1 . . ?
C04B C05B H05G 109.5 . . ?
C04B C05B H05H 109.5 . . ?
H05G C05B H05H 109.5 . . ?
C04B C05B H05I 109.5 . . ?
H05G C05B H05I 109.5 . . ?
H05H C05B H05I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 P1 C1 C11 1.58(15) . . . . ?
C2 P1 C1 C11 109.76(14) . . . . ?
C3 P1 C1 C15 177.09(13) . . . . ?
C2 P1 C1 C15 -74.73(13) . . . . ?
C15 C1 C11 C12 0.9(3) . . . . ?
P1 C1 C11 C12 176.30(14) . . . . ?
C1 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C1 1.4(3) . . . . ?
C11 C1 C15 C14 -1.6(3) . . . . ?
P1 C1 C15 C14 -177.41(15) . . . . ?
C3 P1 C2 C21 -76.53(15) . . . . ?
C1 P1 C2 C21 178.68(13) . . . . ?
C3 P1 C2 Al1 103.80(10) . . . . ?
C1 P1 C2 Al1 -1.00(10) . . . . ?
P1 C2 C21 C22 8.1(3) . . . . ?
Al1 C2 C21 C22 -172.14(18) . . . . ?
C2 C21 C22 C223 -20.6(3) . . . . ?
C2 C21 C22 C222 -143.3(3) . . . . ?
C2 C21 C22 C221 98.5(3) . . . . ?
Si2 C4 Si1 C41 40.17(12) . . . . ?
Al1 C4 Si1 C41 -99.43(10) . . . . ?
Si2 C4 Si1 C42 -81.13(10) . . . . ?
Al1 C4 Si1 C42 139.28(9) . . . . ?
Si2 C4 Si1 C43 160.91(9) . . . . ?
Al1 C4 Si1 C43 21.31(10) . . . . ?
Si1 C4 Si2 C44 -81.48(11) . . . . ?
Al1 C4 Si2 C44 55.70(12) . . . . ?
Si1 C4 Si2 C45 157.31(10) . . . . ?
Al1 C4 Si2 C45 -65.50(11) . . . . ?
Si1 C4 Si2 C46 40.52(13) . . . . ?
Al1 C4 Si2 C46 177.71(11) . . . . ?
Si4 C5 Si3 C52 166.56(10) . . . . ?
Al1 C5 Si3 C52 -49.48(12) . . . . ?
Si4 C5 Si3 C51 -72.96(12) . . . . ?
Al1 C5 Si3 C51 71.00(12) . . . . ?
Si4 C5 Si3 C53 49.44(13) . . . . ?
Al1 C5 Si3 C53 -166.61(10) . . . . ?
Si3 C5 Si4 C54 160.15(9) . . . . ?
Al1 C5 Si4 C54 16.09(12) . . . . ?
Si3 C5 Si4 C56 -81.88(14) . . . . ?
Al1 C5 Si4 C56 134.05(13) . . . . ?
Si3 C5 Si4 C55 38.40(13) . . . . ?
Al1 C5 Si4 C55 -105.67(11) . . . . ?
C01 C02 C03 C04 116.2(18) . . . . ?
C02 C03 C04 C05 156.4(14) . . . . ?
C01A C02A C03A C04A -65.7(10) . . . . ?
C02A C03A C04A C05A -171.5(10) . . . . ?
C01B C02B C03B C04B -114.1(18) . . . . ?
C02B C03B C04B C05B -146.9(19) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

